`/home/casp11/multicom/ZCA_155705426023607/domain0.fasta' -> `/home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/10962_domain0.fasta' /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/abini /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0 current directory /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/abini Creating fragment files for /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/10962_domain0.fasta... File for psipred not found! Generating from scratch instead. picking fragments with options: add_pdbs_to_vall: chain: i cleanup: 1 csbuild_profile: 0 exclude_homologs_by_pdb_date: 0 f: /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/10962_domain0.fasta fastafile: abini.fasta frags: 1 homs: 1 id: abin n_candidates: 1000 n_frags: 200 old_name_format: 1 porter: 0 porterfile: psipred: 1 psipredfile: rundir: /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/abini runid: abini sam: 0 samfile: torsion_bin: 0 -------------------------------------------------------------------------------- running psiblast for sequence: abini.fasta [blastpgp] WARNING: [000.000] posPurgeMatches: Due to purging near identical sequences, only the query is used to construct the position-specific score matrix [blastpgp] WARNING: a standard checkpoint file should have extension ".chk". [blastpgp] WARNING: [000.000] posPurgeMatches: Due to purging near identical sequences, only the query is used to construct the position-specific score matrix [blastpgp] WARNING: [000.000] posPurgeMatches: Due to purging near identical sequences, only the query is used to construct the position-specific score matrix Fragment files have correct number of positions done /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0 `/home/casp11/multicom/ZCA_155705426023607/domain0.fasta' -> `/home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/10086_domain0.fasta' /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/abini /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0 current directory /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/abini Running Rosetta... /home/casp13/tools/rosetta_bin_linux_2018.09.60072_bundle/main/source/bin/AbinitioRelax.static.linuxgccrelease -in:file:fasta /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/10086_domain0.fasta -database /home/casp13/tools/rosetta_bin_linux_2018.09.60072_bundle/main/database/ -in:file:frag9 aaabini09_05.200_v1_3 -in:file:frag3 aaabini03_05.200_v1_3 -cst_file /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/domain0.rr.LongMediumShortLby5.contact.cst -cst_weight 1 -out:pdb -out:nstruct 100\n\n core.init: Rosetta version: rosetta.binary.linux.release-171 r171 2018.09+release.333d996 333d99699777cd6a50d1c1736bacd689f8f1d1df https://www.rosettacommons.org 2018-02-27T09:57:00.705373 core.init: command: /home/casp13/tools/rosetta_bin_linux_2018.09.60072_bundle/main/source/bin/AbinitioRelax.static.linuxgccrelease -in:file:fasta /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/10086_domain0.fasta -database /home/casp13/tools/rosetta_bin_linux_2018.09.60072_bundle/main/database/ -in:file:frag9 aaabini09_05.200_v1_3 -in:file:frag3 aaabini03_05.200_v1_3 -cst_file /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/domain0.rr.LongMediumShortLby5.contact.cst -cst_weight 1 -out:pdb -out:nstruct 100 core.init: 'RNG device' seed mode, using '/dev/urandom', seed=1370812425 seed_offset=0 real_seed=1370812425 core.init.random: RandomGenerator:init: Normal mode, seed=1370812425 RG_type=mt19937 protocols.abinitio.AbrelaxApplication: read fasta sequence: 91 residues TRCGCGTHAPSNCHARACTERIEDPRTEINSTHALASSISIRAPSEDNANAGNTHAPSDRAFTPESVMCMHVDLQVAMSSILSKLTGKDDT protocols.evaluation.ChiWellRmsdEvaluatorCreator: Evaluation Creator active ... core.chemical.GlobalResidueTypeSet: Finished initializing centroid residue type set. Created 62 residue types core.chemical.GlobalResidueTypeSet: Total time to initialize 0.1 seconds. core.io.fragments: reading fragments from file: aaabini09_05.200_v1_3 ... core.io.fragments: rosetta++ fileformat detected! Calling legacy reader... core.fragments.ConstantLengthFragSet: finished reading top 25 9mer fragments from file aaabini09_05.200_v1_3 core.io.fragments: reading fragments from file: aaabini03_05.200_v1_3 ... core.io.fragments: rosetta++ fileformat detected! Calling legacy reader... core.fragments.ConstantLengthFragSet: finished reading top 200 3mer fragments from file aaabini03_05.200_v1_3 core.scoring.constraints.util: Constraint choice: /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/domain0.rr.LongMediumShortLby5.contact.cst core.scoring.constraints.ConstraintsIO: read constraints from /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0/domain0.rr.LongMediumShortLby5.contact.cst core.scoring.constraints.ConstraintsIO: Read in 54 constraints core.fragment: compute strand/loop fractions for 91 residues... protocols.abinitio.AbrelaxApplication: run FoldConstraints..... basic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/env_log.txt basic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/cbeta_den.txt basic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/pair_log.txt basic.io.database: Database file opened: scoring/score_functions/EnvPairPotential/cenpack_log.txt basic.io.database: Database file opened: scoring/score_functions/SecondaryStructurePotential/phi.theta.36.HS.resmooth basic.io.database: Database file opened: scoring/score_functions/SecondaryStructurePotential/phi.theta.36.SS.resmooth core.scoring: ATOM_VDW set to CENTROID_ROT_MIN basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBPoly1D.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBFadeIntervals.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/HBEval.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/DonStrength.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/ref2015_params/AccStrength.csv core.scoring.ramachandran: shapovalov_lib::shap_rama_smooth_level of 4( aka highest_smooth ) got activated. basic.io.database: Database file opened: scoring/score_functions/rama/shapovalov/kappa25/all.ramaProb basic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.all.txt basic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.gly.txt basic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.pro.txt basic.io.database: Database file opened: scoring/score_functions/omega/omega_ppdep.valile.txt basic.io.database: Database file opened: scoring/score_functions/centroid_smooth/cen_rot_pair_params.txt basic.io.database: Database file opened: scoring/score_functions/centroid_smooth/cen_rot_env_params.txt basic.io.database: Database file opened: scoring/score_functions/centroid_smooth/cen_rot_cbeta_params.txt basic.io.database: Database file opened: scoring/score_functions/centroid_smooth/cen_rot_pair_ang_params.txt core.scoring.AtomVDW: Openning alternative vdw file: /home/casp13/tools/rosetta_bin_linux_2018.09.60072_bundle/main/database/chemical/atom_type_sets/centroid_rot//min.txt core.scoring: ATOM_VDW set to CENTROID_ROT_MIN core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 core.scoring.etable: Starting energy table calculation core.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well core.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6) core.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6) core.scoring.etable: Finished calculating energy tables. core.chemical.GlobalResidueTypeSet: Finished initializing fa_standard residue type set. Created 603 residue types core.chemical.GlobalResidueTypeSet: Total time to initialize 1.21 seconds. basic.io.database: Database file opened: scoring/score_functions/rama/fd/all.ramaProb basic.io.database: Database file opened: scoring/score_functions/rama/fd/prepro.ramaProb basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_n core.scoring.P_AA: shapovalov_lib::shap_p_aa_pp_smooth_level of 1( aka low_smooth ) got activated. basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/shapovalov/10deg/kappa131/a20.prop protocols.jobdist.JobDistributors: Looking for an available job: 1 1 1 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: setup basic minmove protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 95 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 136.035 13.604 atom_pair_constraint 1.000 27.304 27.304 --------------------------------------------------- Total weighted score: 40.907 protocols.moves.TrialCounter: ClassicFragmentM trials= 2095; accepts= 0.5842; energy_drop/trial= -0.03157 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.591 8.591 pair 1.000 -8.013 -8.013 atom_pair_constraint 1.000 53.542 53.542 env 1.000 -5.968 -5.968 hs_pair 1.000 1.868 1.868 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 57.572 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1330; energy_drop/trial= -0.00652 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.435 7.435 cenpack 0.500 4.570 2.285 pair 1.000 -11.153 -11.153 atom_pair_constraint 1.000 63.669 63.669 env 1.000 -9.040 -9.040 cbeta 0.250 34.880 8.720 hs_pair 1.000 7.862 7.862 ss_pair 1.000 -2.747 -2.747 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 68.262 protocols.moves.TrialCounter: ClassicFragmentM trials= 15611; accepts= 0.0369; energy_drop/trial= -0.00771 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.356 7.356 cenpack 1.000 -2.727 -2.727 pair 1.000 -13.913 -13.913 atom_pair_constraint 1.000 63.195 63.195 env 1.000 -9.564 -9.564 cbeta 1.000 35.072 35.072 rg 3.000 12.820 38.460 hs_pair 1.000 7.687 7.687 ss_pair 1.000 -0.909 -0.909 rsigma 1.000 -0.049 -0.049 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 125.840 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0555; energy_drop/trial= 0.00117 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0636; energy_drop/trial= 0.00277 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 64 74 CEN N 2.06867 4.37548 protocols.abinitio.AbrelaxApplication: Finished _0001 in 76 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 2 1 2 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 179 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 179.969 17.997 atom_pair_constraint 1.000 30.033 30.033 --------------------------------------------------- Total weighted score: 48.030 protocols.moves.TrialCounter: ClassicFragmentM trials= 2179; accepts= 0.6374; energy_drop/trial= -0.05720 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.426 11.426 pair 1.000 -12.933 -12.933 atom_pair_constraint 1.000 35.293 35.293 env 1.000 -0.642 -0.642 hs_pair 1.000 0.761 0.761 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 41.456 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1130; energy_drop/trial= -0.01357 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 20 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -6.23168 Finite Diff= 3.71909 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -10.3025 Finite Diff= 1.84129e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.262 6.262 cenpack 0.500 -0.070 -0.035 pair 1.000 -5.053 -5.053 atom_pair_constraint 1.000 67.474 67.474 env 1.000 -26.776 -26.776 cbeta 0.250 34.681 8.670 hs_pair 1.000 3.762 3.762 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 55.534 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0362; energy_drop/trial= -0.00583 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.532 11.532 cenpack 1.000 -3.567 -3.567 pair 1.000 -3.105 -3.105 atom_pair_constraint 1.000 51.418 51.418 env 1.000 -19.085 -19.085 cbeta 1.000 34.757 34.757 rg 3.000 13.155 39.466 hs_pair 1.000 3.060 3.060 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 115.707 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0752; energy_drop/trial= 0.00411 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0756; energy_drop/trial= 0.00384 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 42 70 CA CB 2.50464 4.25872 protocols.metrics.ClashCountCalculator: BUMP: 42 70 CB CB 2.97929 3.65726 protocols.abinitio.AbrelaxApplication: Finished _0002 in 80 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 3 1 3 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 85 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 250.565 25.056 atom_pair_constraint 1.000 33.587 33.587 --------------------------------------------------- Total weighted score: 58.643 protocols.moves.TrialCounter: ClassicFragmentM trials= 2085; accepts= 0.6264; energy_drop/trial= -0.06520 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.554 4.554 pair 1.000 -5.403 -5.403 atom_pair_constraint 1.000 17.884 17.884 env 1.000 1.378 1.378 hs_pair 1.000 4.395 4.395 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 30.360 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0815; energy_drop/trial= -0.00593 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -36.3663 Finite Diff= 1.5154e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.35025e-09 Deriv= -293.899 Finite Diff= 363.738 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.110 6.110 cenpack 0.500 2.998 1.499 pair 1.000 -4.550 -4.550 atom_pair_constraint 1.000 68.873 68.873 env 1.000 -13.615 -13.615 cbeta 0.250 33.050 8.263 hs_pair 1.000 4.683 4.683 ss_pair 1.000 -0.262 -0.262 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 72.232 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0551; energy_drop/trial= -0.00885 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.474 6.474 cenpack 1.000 -5.806 -5.806 pair 1.000 -4.964 -4.964 atom_pair_constraint 1.000 69.781 69.781 env 1.000 -13.008 -13.008 cbeta 1.000 32.221 32.221 rg 3.000 12.634 37.903 hs_pair 1.000 5.265 5.265 ss_pair 1.000 1.726 1.726 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 130.823 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1283; energy_drop/trial= 0.00592 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0605; energy_drop/trial= 0.00466 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0003 in 78 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 4 1 4 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 56 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 112.785 11.279 atom_pair_constraint 1.000 41.504 41.504 --------------------------------------------------- Total weighted score: 52.783 protocols.moves.TrialCounter: ClassicFragmentM trials= 2056; accepts= 0.5754; energy_drop/trial= -0.03765 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 39.447 39.447 pair 1.000 -3.437 -3.437 atom_pair_constraint 1.000 29.245 29.245 env 1.000 -19.123 -19.123 hs_pair 1.000 3.092 3.092 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 54.231 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0970; energy_drop/trial= -0.00377 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -382.907 Finite Diff= 1.17842e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -5.93714 Finite Diff= 12.8632 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 20.052 20.052 cenpack 0.500 -4.092 -2.046 pair 1.000 -1.403 -1.403 atom_pair_constraint 1.000 49.860 49.860 env 1.000 -23.730 -23.730 cbeta 0.250 35.364 8.841 hs_pair 1.000 2.169 2.169 ss_pair 1.000 -3.995 -3.995 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 50.979 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0390; energy_drop/trial= -0.00139 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 20.050 20.050 cenpack 1.000 -6.515 -6.515 pair 1.000 -0.303 -0.303 atom_pair_constraint 1.000 49.860 49.860 env 1.000 -24.148 -24.148 cbeta 1.000 34.218 34.218 rg 3.000 13.309 39.927 hs_pair 1.000 2.169 2.169 ss_pair 1.000 -2.082 -2.082 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 114.408 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0765; energy_drop/trial= 0.00471 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0669; energy_drop/trial= 0.00758 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 65 74 C O 3.39558 1.30722 protocols.metrics.ClashCountCalculator: BB BUMP: 65 74 O O 2.58441 0.914836 protocols.abinitio.AbrelaxApplication: Finished _0004 in 82 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 5 1 5 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 145 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 232.894 23.289 atom_pair_constraint 1.000 22.249 22.249 --------------------------------------------------- Total weighted score: 45.539 protocols.moves.TrialCounter: ClassicFragmentM trials= 2145; accepts= 0.5907; energy_drop/trial= -0.05025 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 14.774 14.774 pair 1.000 -4.001 -4.001 atom_pair_constraint 1.000 25.206 25.206 env 1.000 6.439 6.439 hs_pair 1.000 1.377 1.377 ss_pair 0.300 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 45.027 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0985; energy_drop/trial= -0.00337 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -0.343377 Finite Diff= 0.0584215 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.202 6.202 cenpack 0.500 13.612 6.806 pair 1.000 0.303 0.303 atom_pair_constraint 1.000 21.631 21.631 env 1.000 -14.575 -14.575 cbeta 0.250 35.204 8.801 hs_pair 1.000 3.014 3.014 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 33.413 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0423; energy_drop/trial= -0.00061 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.070 7.070 cenpack 1.000 5.436 5.436 pair 1.000 -6.903 -6.903 atom_pair_constraint 1.000 25.431 25.431 env 1.000 -14.849 -14.849 cbeta 1.000 35.395 35.395 rg 3.000 14.922 44.766 hs_pair 1.000 3.218 3.218 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 100.796 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0730; energy_drop/trial= 0.00283 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0741; energy_drop/trial= 0.00542 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0005 in 80 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 6 1 6 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 139 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 107.042 10.704 atom_pair_constraint 1.000 52.132 52.132 --------------------------------------------------- Total weighted score: 62.836 protocols.moves.TrialCounter: ClassicFragmentM trials= 2139; accepts= 0.6143; energy_drop/trial= -0.05266 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 16.489 16.489 pair 1.000 -13.586 -13.586 atom_pair_constraint 1.000 53.758 53.758 env 1.000 -19.459 -19.459 hs_pair 1.000 2.770 2.770 ss_pair 0.300 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 43.748 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0760; energy_drop/trial= -0.01498 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -20.0667 Finite Diff= 9.56502e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 8.03948e-09 Deriv= -32.6139 Finite Diff= 5.67316e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 8.05775e-09 Deriv= -54.6167 Finite Diff= 3.92907e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.03235e-06 Deriv= -54.6167 Finite Diff= 30650.7 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.278 9.278 cenpack 0.500 0.388 0.194 pair 1.000 -11.311 -11.311 atom_pair_constraint 1.000 41.548 41.548 env 1.000 -16.223 -16.223 cbeta 0.250 32.983 8.246 hs_pair 1.000 4.700 4.700 ss_pair 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 40.207 protocols.moves.TrialCounter: ClassicFragmentM trials= 19225; accepts= 0.0514; energy_drop/trial= -0.00464 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.72285 Finite Diff= 3.17963 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.72285 Finite Diff= 3.17963 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.281 9.281 cenpack 1.000 -1.180 -1.180 pair 1.000 -11.563 -11.563 atom_pair_constraint 1.000 41.544 41.544 env 1.000 -16.925 -16.925 cbeta 1.000 32.461 32.461 rg 3.000 13.451 40.352 hs_pair 1.000 4.700 4.700 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 102.445 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0735; energy_drop/trial= 0.00359 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0750; energy_drop/trial= 0.00431 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 64 73 CEN N 2.0615 4.38397 protocols.abinitio.AbrelaxApplication: Finished _0006 in 57 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 7 1 7 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 496 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 91.009 9.101 atom_pair_constraint 1.000 13.410 13.410 --------------------------------------------------- Total weighted score: 22.511 protocols.moves.TrialCounter: ClassicFragmentM trials= 2496; accepts= 0.6334; energy_drop/trial= -0.03677 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 49.188 49.188 pair 1.000 -5.316 -5.316 atom_pair_constraint 1.000 5.804 5.804 env 1.000 -5.932 -5.932 hs_pair 1.000 1.818 1.818 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 53.112 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0485; energy_drop/trial= -0.01492 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 44.427 44.427 cenpack 0.500 15.037 7.519 pair 1.000 -4.882 -4.882 atom_pair_constraint 1.000 26.695 26.695 env 1.000 -21.827 -21.827 cbeta 0.250 32.385 8.096 hs_pair 1.000 3.469 3.469 ss_pair 1.000 -3.574 -3.574 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 61.155 protocols.moves.TrialCounter: ClassicFragmentM trials= 13638; accepts= 0.0381; energy_drop/trial= -0.01221 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 45.673 45.673 cenpack 1.000 2.176 2.176 pair 1.000 -2.743 -2.743 atom_pair_constraint 1.000 26.184 26.184 env 1.000 -22.155 -22.155 cbeta 1.000 33.574 33.574 rg 3.000 13.145 39.434 hs_pair 1.000 2.265 2.265 ss_pair 1.000 -1.661 -1.661 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 123.979 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0838; energy_drop/trial= 0.00149 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0786; energy_drop/trial= 0.00386 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 63 73 O O 2.16893 1.24827 protocols.metrics.ClashCountCalculator: BB BUMP: 64 75 C N 4.00784 1.37501 protocols.metrics.ClashCountCalculator: BUMP: 65 74 C CB 2.71498 4.01746 protocols.metrics.ClashCountCalculator: BB BUMP: 65 75 N N 2.83018 1.09972 protocols.metrics.ClashCountCalculator: BB BUMP: 65 75 N CA 2.51111 1.5351 protocols.abinitio.AbrelaxApplication: Finished _0007 in 39 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 8 1 8 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 241 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 50.283 5.028 atom_pair_constraint 1.000 43.071 43.071 --------------------------------------------------- Total weighted score: 48.099 protocols.moves.TrialCounter: ClassicFragmentM trials= 2241; accepts= 0.6136; energy_drop/trial= -0.07599 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.171 9.171 pair 1.000 -10.016 -10.016 atom_pair_constraint 1.000 43.952 43.952 env 1.000 4.126 4.126 hs_pair 1.000 3.134 3.134 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 55.374 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1405; energy_drop/trial= 0.00426 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.97209 Finite Diff= 3.53521 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.465 6.465 cenpack 0.500 1.317 0.659 pair 1.000 -4.357 -4.357 atom_pair_constraint 1.000 81.262 81.262 env 1.000 -19.431 -19.431 cbeta 0.250 33.443 8.361 hs_pair 1.000 1.726 1.726 ss_pair 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 79.691 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0634; energy_drop/trial= 0.00314 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.487 7.487 cenpack 1.000 0.301 0.301 pair 1.000 -4.231 -4.231 atom_pair_constraint 1.000 80.430 80.430 env 1.000 -20.940 -20.940 cbeta 1.000 32.998 32.998 rg 3.000 13.945 41.834 hs_pair 1.000 1.707 1.707 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 144.592 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1353; energy_drop/trial= 0.00948 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1054; energy_drop/trial= 0.01152 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0008 in 70 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 9 1 9 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 101 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 164.415 16.441 atom_pair_constraint 1.000 48.432 48.432 --------------------------------------------------- Total weighted score: 64.874 protocols.moves.TrialCounter: ClassicFragmentM trials= 2101; accepts= 0.6506; energy_drop/trial= -0.06276 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.984 6.984 pair 1.000 -12.767 -12.767 atom_pair_constraint 1.000 38.634 38.634 env 1.000 7.174 7.174 hs_pair 1.000 -3.625 -3.625 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 43.952 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1235; energy_drop/trial= -0.01654 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 2.44141e-06 Deriv= -2.41673 Finite Diff= 1.27286 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.972 8.972 cenpack 0.500 6.231 3.116 pair 1.000 -3.159 -3.159 atom_pair_constraint 1.000 41.680 41.680 env 1.000 -11.849 -11.849 cbeta 0.250 36.385 9.096 hs_pair 1.000 -1.849 -1.849 ss_pair 1.000 0.090 0.090 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 47.328 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0494; energy_drop/trial= 0.00028 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.928 8.928 cenpack 1.000 4.226 4.226 pair 1.000 -6.203 -6.203 atom_pair_constraint 1.000 42.889 42.889 env 1.000 -13.009 -13.009 cbeta 1.000 36.605 36.605 rg 3.000 13.985 41.955 hs_pair 1.000 -1.960 -1.960 ss_pair 1.000 0.703 0.703 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 115.365 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0685; energy_drop/trial= 0.00603 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0711; energy_drop/trial= 0.00593 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0009 in 110 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 10 1 10 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 251 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 92.063 9.206 atom_pair_constraint 1.000 48.759 48.759 --------------------------------------------------- Total weighted score: 57.966 protocols.moves.TrialCounter: ClassicFragmentM trials= 2251; accepts= 0.6188; energy_drop/trial= -0.03251 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.863 12.863 pair 1.000 -8.809 -8.809 atom_pair_constraint 1.000 28.664 28.664 env 1.000 -3.972 -3.972 hs_pair 1.000 4.857 4.857 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 41.154 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0945; energy_drop/trial= -0.00842 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 16.572 16.572 cenpack 0.500 12.807 6.404 pair 1.000 2.043 2.043 atom_pair_constraint 1.000 84.190 84.190 env 1.000 -18.733 -18.733 cbeta 0.250 33.057 8.264 hs_pair 1.000 6.532 6.532 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 106.503 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0487; energy_drop/trial= 0.00362 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 16.092 16.092 cenpack 1.000 2.513 2.513 pair 1.000 4.751 4.751 atom_pair_constraint 1.000 81.805 81.805 env 1.000 -17.318 -17.318 cbeta 1.000 33.807 33.807 rg 3.000 13.592 40.776 hs_pair 1.000 5.541 5.541 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 169.199 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0890; energy_drop/trial= 0.00313 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1032; energy_drop/trial= 0.00668 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 72 75 N CB 2.66593 3.64555 protocols.abinitio.AbrelaxApplication: Finished _0010 in 108 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 11 1 11 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 50 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 213.241 21.324 atom_pair_constraint 1.000 34.117 34.117 --------------------------------------------------- Total weighted score: 55.441 protocols.moves.TrialCounter: ClassicFragmentM trials= 2050; accepts= 0.6395; energy_drop/trial= -0.04938 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.223 9.223 pair 1.000 -17.665 -17.665 atom_pair_constraint 1.000 16.805 16.805 env 1.000 -8.933 -8.933 hs_pair 1.000 1.870 1.870 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 8.851 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0490; energy_drop/trial= -0.02021 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.105 6.105 cenpack 0.500 6.383 3.191 pair 1.000 -10.017 -10.017 atom_pair_constraint 1.000 19.943 19.943 env 1.000 -24.061 -24.061 cbeta 0.250 35.373 8.843 hs_pair 1.000 3.508 3.508 ss_pair 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 11.287 protocols.moves.TrialCounter: ClassicFragmentM trials= 15153; accepts= 0.0589; energy_drop/trial= -0.01587 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -9.08891 Finite Diff= 2.68702 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -7.29537 Finite Diff= 8.4192 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.212 6.212 cenpack 1.000 -0.511 -0.511 pair 1.000 -14.362 -14.362 atom_pair_constraint 1.000 19.778 19.778 env 1.000 -22.576 -22.576 cbeta 1.000 34.785 34.785 rg 3.000 13.625 40.876 hs_pair 1.000 3.469 3.469 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 71.446 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0980; energy_drop/trial= 0.00300 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0880; energy_drop/trial= 0.00542 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0011 in 91 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 12 1 12 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 73 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 112.213 11.221 atom_pair_constraint 1.000 47.159 47.159 --------------------------------------------------- Total weighted score: 58.381 protocols.moves.TrialCounter: ClassicFragmentM trials= 2073; accepts= 0.5847; energy_drop/trial= -0.07483 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.853 12.853 pair 1.000 -16.142 -16.142 atom_pair_constraint 1.000 40.811 40.811 env 1.000 -2.314 -2.314 hs_pair 1.000 -0.522 -0.522 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 39.693 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0925; energy_drop/trial= -0.01199 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.928 7.928 cenpack 0.500 8.843 4.421 pair 1.000 -6.968 -6.968 atom_pair_constraint 1.000 48.937 48.937 env 1.000 2.491 2.491 cbeta 0.250 32.767 8.192 hs_pair 1.000 0.656 0.656 ss_pair 1.000 -0.676 -0.676 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 66.477 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0660; energy_drop/trial= -0.00173 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.894 7.894 cenpack 1.000 8.325 8.325 pair 1.000 -1.522 -1.522 atom_pair_constraint 1.000 50.625 50.625 env 1.000 -8.615 -8.615 cbeta 1.000 33.865 33.865 rg 3.000 12.842 38.526 hs_pair 1.000 0.550 0.550 ss_pair 1.000 0.550 0.550 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 131.692 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1040; energy_drop/trial= 0.00220 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1205; energy_drop/trial= 0.00600 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0012 in 82 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 13 1 13 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 67 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 252.791 25.279 atom_pair_constraint 1.000 29.993 29.993 --------------------------------------------------- Total weighted score: 55.272 protocols.moves.TrialCounter: ClassicFragmentM trials= 2067; accepts= 0.6101; energy_drop/trial= -0.08625 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.383 9.383 pair 1.000 -13.779 -13.779 atom_pair_constraint 1.000 23.145 23.145 env 1.000 -19.503 -19.503 hs_pair 1.000 2.677 2.677 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 6.930 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0590; energy_drop/trial= -0.01658 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.327 6.327 cenpack 0.500 12.159 6.079 pair 1.000 -15.438 -15.438 atom_pair_constraint 1.000 50.883 50.883 env 1.000 -20.219 -20.219 cbeta 0.250 34.353 8.588 hs_pair 1.000 5.091 5.091 ss_pair 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 42.805 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0329; energy_drop/trial= 0.00417 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.614 8.614 cenpack 1.000 -3.542 -3.542 pair 1.000 -18.684 -18.684 atom_pair_constraint 1.000 63.266 63.266 env 1.000 -24.158 -24.158 cbeta 1.000 34.137 34.137 rg 3.000 13.384 40.153 hs_pair 1.000 4.405 4.405 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 105.686 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1013; energy_drop/trial= -0.00014 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0901; energy_drop/trial= 0.00329 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0013 in 111 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 14 1 14 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 112 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 128.312 12.831 atom_pair_constraint 1.000 41.364 41.364 --------------------------------------------------- Total weighted score: 54.195 protocols.moves.TrialCounter: ClassicFragmentM trials= 2112; accepts= 0.6392; energy_drop/trial= -0.04205 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.838 3.838 pair 1.000 -12.513 -12.513 atom_pair_constraint 1.000 32.405 32.405 env 1.000 -4.708 -4.708 hs_pair 1.000 1.282 1.282 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 25.312 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0795; energy_drop/trial= 0.00396 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.931 4.931 cenpack 0.500 2.202 1.101 pair 1.000 -10.654 -10.654 atom_pair_constraint 1.000 31.003 31.003 env 1.000 -13.039 -13.039 cbeta 0.250 32.945 8.236 hs_pair 1.000 2.992 2.992 ss_pair 1.000 -0.433 -0.433 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 25.631 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0769; energy_drop/trial= -0.00013 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.442 4.442 cenpack 1.000 -1.384 -1.384 pair 1.000 -17.580 -17.580 atom_pair_constraint 1.000 31.456 31.456 env 1.000 -18.143 -18.143 cbeta 1.000 32.359 32.359 rg 3.000 13.317 39.951 hs_pair 1.000 2.944 2.944 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 75.540 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0860; energy_drop/trial= 0.00199 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1115; energy_drop/trial= 0.00691 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0014 in 116 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 15 1 15 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 690 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 64.732 6.473 atom_pair_constraint 1.000 33.568 33.568 --------------------------------------------------- Total weighted score: 40.041 protocols.moves.TrialCounter: ClassicFragmentM trials= 2690; accepts= 0.6520; energy_drop/trial= -0.02447 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 16.356 16.356 pair 1.000 -3.916 -3.916 atom_pair_constraint 1.000 24.990 24.990 env 1.000 -5.392 -5.392 hs_pair 1.000 1.664 1.664 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 41.253 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1050; energy_drop/trial= -0.00460 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 13.639 13.639 cenpack 0.500 -0.701 -0.351 pair 1.000 -1.946 -1.946 atom_pair_constraint 1.000 54.081 54.081 env 1.000 -14.692 -14.692 cbeta 0.250 35.226 8.807 hs_pair 1.000 1.718 1.718 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 62.487 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0519; energy_drop/trial= 0.00009 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 15.829 15.829 cenpack 1.000 -6.851 -6.851 pair 1.000 -19.928 -19.928 atom_pair_constraint 1.000 46.339 46.339 env 1.000 -2.270 -2.270 cbeta 1.000 34.020 34.020 rg 3.000 12.597 37.792 hs_pair 1.000 1.751 1.751 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 107.914 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0823; energy_drop/trial= 0.00121 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0971; energy_drop/trial= 0.00328 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0015 in 102 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 16 1 16 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 54 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 126.588 12.659 atom_pair_constraint 1.000 45.849 45.849 --------------------------------------------------- Total weighted score: 58.508 protocols.moves.TrialCounter: ClassicFragmentM trials= 2054; accepts= 0.6149; energy_drop/trial= -0.05526 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.123 8.123 pair 1.000 -3.365 -3.365 atom_pair_constraint 1.000 18.389 18.389 env 1.000 -8.721 -8.721 hs_pair 1.000 5.489 5.489 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 24.922 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0615; energy_drop/trial= -0.01148 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -133.013 Finite Diff= 3.82818 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -1.86879 Finite Diff= 0.563049 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.908 5.908 cenpack 0.500 -0.270 -0.135 pair 1.000 -6.962 -6.962 atom_pair_constraint 1.000 51.590 51.590 env 1.000 -13.889 -13.889 cbeta 0.250 35.180 8.795 hs_pair 1.000 3.056 3.056 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 49.595 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0376; energy_drop/trial= -0.01608 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -66.0206 Finite Diff= 3.45746e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.30542e-06 Deriv= -34.157 Finite Diff= 252509 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.229 8.229 cenpack 1.000 -1.418 -1.418 pair 1.000 -13.025 -13.025 atom_pair_constraint 1.000 51.631 51.631 env 1.000 -13.610 -13.610 cbeta 1.000 35.235 35.235 rg 3.000 12.836 38.509 hs_pair 1.000 3.107 3.107 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 109.890 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0493; energy_drop/trial= 0.00549 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0597; energy_drop/trial= 0.00488 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0016 in 119 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 17 1 17 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 60 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 103.873 10.387 atom_pair_constraint 1.000 39.675 39.675 --------------------------------------------------- Total weighted score: 50.062 protocols.moves.TrialCounter: ClassicFragmentM trials= 2060; accepts= 0.6019; energy_drop/trial= -0.05470 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.616 7.616 pair 1.000 -6.107 -6.107 atom_pair_constraint 1.000 27.217 27.217 env 1.000 6.657 6.657 hs_pair 1.000 0.303 0.303 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 43.237 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1255; energy_drop/trial= -0.00444 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 20 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.45058e-09 Deriv= -11.6127 Finite Diff= 1.78105e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-07 Deriv= -5.93309 Finite Diff= 7.16506 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -17.4574 Finite Diff= 20.9896 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -17.4574 Finite Diff= 20.9896 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.277 4.277 cenpack 0.500 9.990 4.995 pair 1.000 -9.379 -9.379 atom_pair_constraint 1.000 47.614 47.614 env 1.000 -29.535 -29.535 cbeta 0.250 36.753 9.188 hs_pair 1.000 -1.071 -1.071 ss_pair 1.000 -0.290 -0.290 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 27.031 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0441; energy_drop/trial= 0.00204 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -19.0466 Finite Diff= 4.45518e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 6.82874e-09 Deriv= -24.5647 Finite Diff= 1.33582e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.98707e-06 Deriv= -14.7419 Finite Diff= 45899.7 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#24 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.271 6.271 cenpack 1.000 1.676 1.676 pair 1.000 -11.410 -11.410 atom_pair_constraint 1.000 51.675 51.675 env 1.000 -32.971 -32.971 cbeta 1.000 35.098 35.098 rg 3.000 12.912 38.735 hs_pair 1.000 -0.124 -0.124 ss_pair 1.000 0.398 0.398 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 90.579 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0875; energy_drop/trial= 0.00412 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0810; energy_drop/trial= 0.00472 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0017 in 100 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 18 1 18 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 152 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 79.432 7.943 atom_pair_constraint 1.000 35.922 35.922 --------------------------------------------------- Total weighted score: 43.865 protocols.moves.TrialCounter: ClassicFragmentM trials= 2152; accepts= 0.6059; energy_drop/trial= -0.04449 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 33.930 33.930 pair 1.000 -9.136 -9.136 atom_pair_constraint 1.000 38.916 38.916 env 1.000 -5.113 -5.113 hs_pair 1.000 2.835 2.835 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 68.982 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0985; energy_drop/trial= -0.01355 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 15.408 15.408 cenpack 0.500 13.467 6.733 pair 1.000 -12.062 -12.062 atom_pair_constraint 1.000 58.156 58.156 env 1.000 -12.647 -12.647 cbeta 0.250 33.696 8.424 hs_pair 1.000 7.700 7.700 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 72.945 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0510; energy_drop/trial= 0.00425 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 18.037 18.037 cenpack 1.000 2.377 2.377 pair 1.000 -14.137 -14.137 atom_pair_constraint 1.000 57.241 57.241 env 1.000 -12.378 -12.378 cbeta 1.000 34.745 34.745 rg 3.000 16.251 48.754 hs_pair 1.000 7.286 7.286 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 143.156 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0993; energy_drop/trial= 0.00477 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1090; energy_drop/trial= 0.00612 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 67 73 N CB 2.63537 3.67733 protocols.abinitio.AbrelaxApplication: Finished _0018 in 117 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 19 1 19 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 186 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 55.005 5.500 atom_pair_constraint 1.000 51.867 51.867 --------------------------------------------------- Total weighted score: 57.368 protocols.moves.TrialCounter: ClassicFragmentM trials= 2186; accepts= 0.6157; energy_drop/trial= -0.03830 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.483 10.483 pair 1.000 0.159 0.159 atom_pair_constraint 1.000 53.640 53.640 env 1.000 -9.870 -9.870 hs_pair 1.000 0.874 0.874 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 62.836 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1100; energy_drop/trial= -0.00344 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -32.7146 Finite Diff= 920637 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.135 6.135 cenpack 0.500 6.586 3.293 pair 1.000 -8.674 -8.674 atom_pair_constraint 1.000 51.570 51.570 env 1.000 -12.211 -12.211 cbeta 0.250 34.280 8.570 hs_pair 1.000 3.887 3.887 ss_pair 1.000 -1.286 -1.286 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 52.516 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0707; energy_drop/trial= 0.00331 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.535 6.535 cenpack 1.000 7.371 7.371 pair 1.000 -9.766 -9.766 atom_pair_constraint 1.000 51.752 51.752 env 1.000 -14.542 -14.542 cbeta 1.000 34.908 34.908 rg 3.000 12.627 37.881 hs_pair 1.000 3.885 3.885 ss_pair 1.000 -0.673 -0.673 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 118.582 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0875; energy_drop/trial= 0.00919 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0895; energy_drop/trial= 0.00620 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0019 in 118 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 20 1 20 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 225 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 144.917 14.492 atom_pair_constraint 1.000 52.533 52.533 --------------------------------------------------- Total weighted score: 67.025 protocols.moves.TrialCounter: ClassicFragmentM trials= 2225; accepts= 0.6328; energy_drop/trial= -0.03435 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 19.078 19.078 pair 1.000 -3.701 -3.701 atom_pair_constraint 1.000 39.895 39.895 env 1.000 -7.586 -7.586 hs_pair 1.000 0.124 0.124 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 55.361 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0720; energy_drop/trial= -0.00546 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 29 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.45058e-09 Deriv= -10.3615 Finite Diff= 90.9389 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -9.34593 Finite Diff= 26.2477 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.774 10.774 cenpack 0.500 -5.820 -2.910 pair 1.000 -15.295 -15.295 atom_pair_constraint 1.000 35.117 35.117 env 1.000 -12.812 -12.812 cbeta 0.250 33.958 8.490 hs_pair 1.000 1.686 1.686 ss_pair 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 30.057 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0611; energy_drop/trial= -0.01862 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -11.3135 Finite Diff= 28.4407 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -19.0403 Finite Diff= 5.23636 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -38.3786 Finite Diff= 2.35716e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.23153e-06 Deriv= -38.3786 Finite Diff= 18246.8 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.146 11.146 cenpack 1.000 -12.881 -12.881 pair 1.000 -16.465 -16.465 atom_pair_constraint 1.000 36.616 36.616 env 1.000 -20.655 -20.655 cbeta 1.000 33.002 33.002 rg 3.000 12.854 38.561 hs_pair 1.000 2.442 2.442 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 76.774 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0818; energy_drop/trial= -0.00028 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0805; energy_drop/trial= 0.00756 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0020 in 88 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 21 1 21 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 91 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 132.378 13.238 atom_pair_constraint 1.000 7.056 7.056 --------------------------------------------------- Total weighted score: 20.294 protocols.moves.TrialCounter: ClassicFragmentM trials= 2091; accepts= 0.6021; energy_drop/trial= -0.02924 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.564 6.564 pair 1.000 -7.435 -7.435 atom_pair_constraint 1.000 21.490 21.490 env 1.000 -10.716 -10.716 hs_pair 1.000 2.926 2.926 ss_pair 0.300 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 16.605 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1140; energy_drop/trial= -0.00777 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 20 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -11.9647 Finite Diff= 8.24789e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -32.4087 Finite Diff= 264.713 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.34017e-06 Deriv= -32.4087 Finite Diff= 264.714 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.971 5.971 cenpack 0.500 5.626 2.813 pair 1.000 -9.868 -9.868 atom_pair_constraint 1.000 28.356 28.356 env 1.000 -24.830 -24.830 cbeta 0.250 35.653 8.913 hs_pair 1.000 0.512 0.512 ss_pair 1.000 -0.918 -0.918 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 12.180 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0428; energy_drop/trial= -0.01019 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.928 5.928 cenpack 1.000 -3.440 -3.440 pair 1.000 -18.200 -18.200 atom_pair_constraint 1.000 29.482 29.482 env 1.000 -19.791 -19.791 cbeta 1.000 36.334 36.334 rg 3.000 14.145 42.435 hs_pair 1.000 0.252 0.252 ss_pair 1.000 0.382 0.382 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 74.614 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0830; energy_drop/trial= 0.00247 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0737; energy_drop/trial= 0.00557 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0021 in 84 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 22 1 22 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 153 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 128.802 12.880 atom_pair_constraint 1.000 46.053 46.053 --------------------------------------------------- Total weighted score: 58.933 protocols.moves.TrialCounter: ClassicFragmentM trials= 2153; accepts= 0.6103; energy_drop/trial= -0.07339 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 38.537 38.537 pair 1.000 -7.897 -7.897 atom_pair_constraint 1.000 10.601 10.601 env 1.000 -14.078 -14.078 hs_pair 1.000 6.360 6.360 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 38.530 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0230; energy_drop/trial= -0.01556 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -1059.02 Finite Diff= 1733.92 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.22045 Finite Diff= 4.53915 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.22045 Finite Diff= 4.53915 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.129 5.129 cenpack 0.500 3.991 1.996 pair 1.000 -7.106 -7.106 atom_pair_constraint 1.000 37.346 37.346 env 1.000 -26.661 -26.661 cbeta 0.250 34.380 8.595 hs_pair 1.000 3.364 3.364 ss_pair 1.000 -2.198 -2.198 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 21.958 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0314; energy_drop/trial= -0.00202 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.13351 Finite Diff= 5.97452 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.13351 Finite Diff= 5.97452 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.097 5.097 cenpack 1.000 2.881 2.881 pair 1.000 -6.596 -6.596 atom_pair_constraint 1.000 37.028 37.028 env 1.000 -27.834 -27.834 cbeta 1.000 34.802 34.802 rg 3.000 12.812 38.435 hs_pair 1.000 3.916 3.916 ss_pair 1.000 -0.972 -0.972 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 88.250 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0693; energy_drop/trial= 0.00183 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0617; energy_drop/trial= 0.00415 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0022 in 129 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 23 1 23 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 574 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 69.386 6.939 atom_pair_constraint 1.000 50.035 50.035 --------------------------------------------------- Total weighted score: 56.974 protocols.moves.TrialCounter: ClassicFragmentM trials= 2574; accepts= 0.6581; energy_drop/trial= -0.04537 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 14.106 14.106 pair 1.000 1.475 1.475 atom_pair_constraint 1.000 42.895 42.895 env 1.000 -5.135 -5.135 hs_pair 1.000 2.803 2.803 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 63.696 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0830; energy_drop/trial= -0.00066 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.2207e-06 Deriv= -5.29044 Finite Diff= 12.1047 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -6.92277 Finite Diff= 19.3448 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -7.07509 Finite Diff= 15.3073 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -7.06908 Finite Diff= 16.0013 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -7.06908 Finite Diff= 16.0013 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.975 9.975 cenpack 0.500 8.532 4.266 pair 1.000 -1.145 -1.145 atom_pair_constraint 1.000 41.013 41.013 env 1.000 -17.911 -17.911 cbeta 0.250 35.996 8.999 hs_pair 1.000 2.024 2.024 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 48.453 protocols.moves.TrialCounter: ClassicFragmentM trials= 16491; accepts= 0.0606; energy_drop/trial= 0.00065 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -8.18976 Finite Diff= 21.9681 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -7.42396 Finite Diff= 7.29939 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.357 12.357 cenpack 1.000 -2.465 -2.465 pair 1.000 -3.094 -3.094 atom_pair_constraint 1.000 44.542 44.542 env 1.000 -14.860 -14.860 cbeta 1.000 35.005 35.005 rg 3.000 14.187 42.560 hs_pair 1.000 1.261 1.261 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 116.538 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0703; energy_drop/trial= 0.00544 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0948; energy_drop/trial= 0.00545 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0023 in 109 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 24 1 24 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 298 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 304.629 30.463 atom_pair_constraint 1.000 26.983 26.983 --------------------------------------------------- Total weighted score: 57.446 protocols.moves.TrialCounter: ClassicFragmentM trials= 2298; accepts= 0.6493; energy_drop/trial= -0.05311 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.538 7.538 pair 1.000 2.136 2.136 atom_pair_constraint 1.000 12.593 12.593 env 1.000 -16.158 -16.158 hs_pair 1.000 -0.126 -0.126 ss_pair 0.300 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 9.758 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0935; energy_drop/trial= -0.02255 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -1547.07 Finite Diff= 5.42962e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.35878e-07 Deriv= -107.49 Finite Diff= 35169.2 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#12 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -107.485 Finite Diff= 2.71887e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.35896e-07 Deriv= -107.485 Finite Diff= 35218.4 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -107.485 Finite Diff= 679723 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.35896e-07 Deriv= -107.485 Finite Diff= 35219.3 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -107.296 Finite Diff= 679646 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.36542e-07 Deriv= -107.296 Finite Diff= 35111.5 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.05176e-07 Deriv= -12.8206 Finite Diff= 58.5835 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 1.809 1.809 cenpack 0.500 2.328 1.164 pair 1.000 -5.639 -5.639 atom_pair_constraint 1.000 22.929 22.929 env 1.000 -28.063 -28.063 cbeta 0.250 34.281 8.570 hs_pair 1.000 1.654 1.654 ss_pair 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 6.200 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0582; energy_drop/trial= 0.00742 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 2.062 2.062 cenpack 1.000 1.774 1.774 pair 1.000 -8.046 -8.046 atom_pair_constraint 1.000 21.445 21.445 env 1.000 -26.369 -26.369 cbeta 1.000 34.229 34.229 rg 3.000 13.653 40.960 hs_pair 1.000 1.575 1.575 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 71.404 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0658; energy_drop/trial= 0.00608 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0676; energy_drop/trial= 0.00651 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0024 in 114 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 25 1 25 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 64 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 114.497 11.450 atom_pair_constraint 1.000 10.352 10.352 --------------------------------------------------- Total weighted score: 21.802 protocols.moves.TrialCounter: ClassicFragmentM trials= 2064; accepts= 0.6071; energy_drop/trial= -0.06147 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.881 8.881 pair 1.000 -4.918 -4.918 atom_pair_constraint 1.000 22.384 22.384 env 1.000 -8.827 -8.827 hs_pair 1.000 1.115 1.115 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 23.643 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0745; energy_drop/trial= -0.00266 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.414 10.414 cenpack 0.500 3.696 1.848 pair 1.000 1.580 1.580 atom_pair_constraint 1.000 38.971 38.971 env 1.000 -28.022 -28.022 cbeta 0.250 32.873 8.218 hs_pair 1.000 2.624 2.624 ss_pair 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 37.127 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0498; energy_drop/trial= -0.00909 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.858 9.858 cenpack 1.000 -1.311 -1.311 pair 1.000 -4.124 -4.124 atom_pair_constraint 1.000 41.415 41.415 env 1.000 -26.064 -26.064 cbeta 1.000 33.730 33.730 rg 3.000 14.183 42.549 hs_pair 1.000 3.704 3.704 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 101.253 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0895; energy_drop/trial= 0.00500 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1044; energy_drop/trial= 0.00844 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 41 68 C CB 2.09659 4.71583 protocols.metrics.ClashCountCalculator: BUMP: 41 68 O CB 3.5715 1.16537 protocols.abinitio.AbrelaxApplication: Finished _0025 in 116 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 26 1 26 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 142 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 66.634 6.663 atom_pair_constraint 1.000 39.027 39.027 --------------------------------------------------- Total weighted score: 45.691 protocols.moves.TrialCounter: ClassicFragmentM trials= 2142; accepts= 0.6237; energy_drop/trial= -0.06067 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.550 7.550 pair 1.000 -1.140 -1.140 atom_pair_constraint 1.000 26.931 26.931 env 1.000 -8.507 -8.507 hs_pair 1.000 2.816 2.816 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 35.202 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0205; energy_drop/trial= -0.00856 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.718 6.718 cenpack 0.500 16.799 8.399 pair 1.000 2.468 2.468 atom_pair_constraint 1.000 22.835 22.835 env 1.000 -12.100 -12.100 cbeta 0.250 32.343 8.086 hs_pair 1.000 5.044 5.044 ss_pair 1.000 -4.428 -4.428 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 38.254 protocols.moves.TrialCounter: ClassicFragmentM trials= 19686; accepts= 0.0825; energy_drop/trial= -0.01634 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.932 6.932 cenpack 1.000 14.766 14.766 pair 1.000 -4.741 -4.741 atom_pair_constraint 1.000 24.404 24.404 env 1.000 -16.395 -16.395 cbeta 1.000 32.813 32.813 rg 3.000 12.660 37.980 hs_pair 1.000 5.488 5.488 ss_pair 1.000 -1.902 -1.902 rsigma 1.000 -0.055 -0.055 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 100.522 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0785; energy_drop/trial= 0.00116 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0970; energy_drop/trial= 0.00688 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0026 in 102 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 27 1 27 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 282 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 67.564 6.756 atom_pair_constraint 1.000 50.464 50.464 --------------------------------------------------- Total weighted score: 57.220 protocols.moves.TrialCounter: ClassicFragmentM trials= 2282; accepts= 0.6157; energy_drop/trial= -0.04387 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 26.354 26.354 pair 1.000 -16.271 -16.271 atom_pair_constraint 1.000 41.828 41.828 env 1.000 11.259 11.259 hs_pair 1.000 0.018 0.018 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 70.740 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1270; energy_drop/trial= -0.00883 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.862 6.862 cenpack 0.500 13.005 6.503 pair 1.000 -4.842 -4.842 atom_pair_constraint 1.000 60.251 60.251 env 1.000 -15.913 -15.913 cbeta 0.250 34.719 8.680 hs_pair 1.000 2.680 2.680 ss_pair 1.000 -3.051 -3.051 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 62.402 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0467; energy_drop/trial= 0.00107 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -13.228 Finite Diff= 15.7125 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.142 7.142 cenpack 1.000 -0.035 -0.035 pair 1.000 2.855 2.855 atom_pair_constraint 1.000 55.368 55.368 env 1.000 -14.713 -14.713 cbeta 1.000 34.665 34.665 rg 3.000 12.914 38.742 hs_pair 1.000 2.500 2.500 ss_pair 1.000 -0.882 -0.882 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 126.875 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0838; energy_drop/trial= 0.00675 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0705; energy_drop/trial= 0.00315 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 40 70 O CB 2.38436 2.1575 protocols.abinitio.AbrelaxApplication: Finished _0027 in 85 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 28 1 28 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 79 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 149.150 14.915 atom_pair_constraint 1.000 34.676 34.676 --------------------------------------------------- Total weighted score: 49.591 protocols.moves.TrialCounter: ClassicFragmentM trials= 2079; accepts= 0.6176; energy_drop/trial= -0.02593 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.791 3.791 pair 1.000 -7.088 -7.088 atom_pair_constraint 1.000 16.358 16.358 env 1.000 -9.264 -9.264 hs_pair 1.000 4.287 4.287 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 15.637 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0510; energy_drop/trial= -0.01010 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 5 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.19209e-07 Deriv= -4.08774 Finite Diff= 13.6868 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 5.40579e-09 Deriv= -83.7188 Finite Diff= 1.4551e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.11365e-06 Deriv= -46.9335 Finite Diff= 70603.2 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#25 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -2.77762 Finite Diff= 483347 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.23413e-06 Deriv= -38.217 Finite Diff= 5.78053 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#19 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -38.217 Finite Diff= 6.0505 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.23413e-06 Deriv= -38.217 Finite Diff= 6.05043 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -48.5996 Finite Diff= 2.58419e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.09439e-06 Deriv= -48.5996 Finite Diff= 22493.6 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.485 3.485 cenpack 0.500 -3.152 -1.576 pair 1.000 -11.279 -11.279 atom_pair_constraint 1.000 22.541 22.541 env 1.000 -23.433 -23.433 cbeta 0.250 34.943 8.736 hs_pair 1.000 5.153 5.153 ss_pair 1.000 -1.110 -1.110 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 3.748 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0673; energy_drop/trial= -0.00099 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -54.1683 Finite Diff= 9.50304 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.04928e-09 Deriv= -40.3985 Finite Diff= 4.18137 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.04658e-06 Deriv= -53.1419 Finite Diff= 275938 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -52.9466 Finite Diff= 10.4404 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.04851e-06 Deriv= -52.9466 Finite Diff= 10.4406 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -50.7768 Finite Diff= 3.02803e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.07067e-06 Deriv= -50.7768 Finite Diff= 269693 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.319 3.319 cenpack 1.000 -4.542 -4.542 pair 1.000 -8.875 -8.875 atom_pair_constraint 1.000 21.866 21.866 env 1.000 -23.076 -23.076 cbeta 1.000 33.505 33.505 rg 3.000 12.964 38.892 hs_pair 1.000 4.637 4.637 ss_pair 1.000 -0.497 -0.497 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 66.461 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1628; energy_drop/trial= 0.00650 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1176; energy_drop/trial= 0.00657 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0028 in 90 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 29 1 29 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 78 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 244.636 24.464 atom_pair_constraint 1.000 21.930 21.930 --------------------------------------------------- Total weighted score: 46.394 protocols.moves.TrialCounter: ClassicFragmentM trials= 2078; accepts= 0.6150; energy_drop/trial= -0.02423 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 15.885 15.885 pair 1.000 0.411 0.411 atom_pair_constraint 1.000 32.738 32.738 env 1.000 -13.022 -13.022 hs_pair 1.000 2.776 2.776 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 46.339 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0605; energy_drop/trial= 0.00072 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.66246 Finite Diff= 8.41285 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.66246 Finite Diff= 8.41285 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.404 12.404 cenpack 0.500 10.135 5.068 pair 1.000 -4.361 -4.361 atom_pair_constraint 1.000 80.048 80.048 env 1.000 -13.496 -13.496 cbeta 0.250 34.394 8.599 hs_pair 1.000 3.357 3.357 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 92.850 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0457; energy_drop/trial= 0.00422 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.856 10.856 cenpack 1.000 -2.509 -2.509 pair 1.000 -8.262 -8.262 atom_pair_constraint 1.000 81.751 81.751 env 1.000 -20.224 -20.224 cbeta 1.000 34.411 34.411 rg 3.000 12.944 38.831 hs_pair 1.000 2.861 2.861 ss_pair 1.000 -0.198 -0.198 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 138.747 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0385; energy_drop/trial= -0.00403 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0274; energy_drop/trial= 0.00390 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0029 in 76 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 30 1 30 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 68 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 147.084 14.708 atom_pair_constraint 1.000 24.088 24.088 --------------------------------------------------- Total weighted score: 38.797 protocols.moves.TrialCounter: ClassicFragmentM trials= 2068; accepts= 0.5837; energy_drop/trial= -0.03939 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.364 4.364 pair 1.000 -8.506 -8.506 atom_pair_constraint 1.000 26.611 26.611 env 1.000 5.824 5.824 hs_pair 1.000 3.426 3.426 ss_pair 0.300 0.000 0.000 sheet 1.000 11.327 11.327 --------------------------------------------------- Total weighted score: 43.045 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1075; energy_drop/trial= 0.00072 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.83555 Finite Diff= 0.214636 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 2.249 2.249 cenpack 0.500 7.444 3.722 pair 1.000 -2.185 -2.185 atom_pair_constraint 1.000 8.386 8.386 env 1.000 -21.642 -21.642 cbeta 0.250 34.184 8.546 hs_pair 1.000 3.911 3.911 ss_pair 1.000 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 10.537 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0433; energy_drop/trial= -0.00244 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.65764 Finite Diff= 5.72725 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 2.861 2.861 cenpack 1.000 -7.589 -7.589 pair 1.000 -3.717 -3.717 atom_pair_constraint 1.000 12.017 12.017 env 1.000 -26.815 -26.815 cbeta 1.000 34.294 34.294 rg 3.000 13.446 40.337 hs_pair 1.000 3.462 3.462 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 59.856 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1090; energy_drop/trial= 0.00249 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0932; energy_drop/trial= 0.00129 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0030 in 71 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 31 1 31 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 474 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 12.540 1.254 atom_pair_constraint 1.000 0.589 0.589 --------------------------------------------------- Total weighted score: 1.843 protocols.moves.TrialCounter: ClassicFragmentM trials= 2474; accepts= 0.6358; energy_drop/trial= -0.05143 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.933 3.933 pair 1.000 -7.424 -7.424 atom_pair_constraint 1.000 16.418 16.418 env 1.000 -12.174 -12.174 hs_pair 1.000 2.940 2.940 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 8.701 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1085; energy_drop/trial= -0.01028 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -20.681 Finite Diff= 12.2115 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.67766e-06 Deriv= -20.681 Finite Diff= 12.2115 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-06 Deriv= -0.267076 Finite Diff= 0.168153 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 2.516 2.516 cenpack 0.500 8.028 4.014 pair 1.000 -1.618 -1.618 atom_pair_constraint 1.000 13.909 13.909 env 1.000 -30.390 -30.390 cbeta 0.250 33.166 8.291 hs_pair 1.000 2.595 2.595 ss_pair 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 0.812 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0438; energy_drop/trial= 0.00556 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 2.715 2.715 cenpack 1.000 -0.092 -0.092 pair 1.000 -7.273 -7.273 atom_pair_constraint 1.000 14.044 14.044 env 1.000 -27.108 -27.108 cbeta 1.000 32.940 32.940 rg 3.000 13.751 41.253 hs_pair 1.000 2.971 2.971 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 60.943 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0872; energy_drop/trial= 0.00093 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0749; energy_drop/trial= 0.00361 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0031 in 71 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 32 1 32 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 108 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 65.242 6.524 atom_pair_constraint 1.000 36.802 36.802 --------------------------------------------------- Total weighted score: 43.326 protocols.moves.TrialCounter: ClassicFragmentM trials= 2108; accepts= 0.6010; energy_drop/trial= -0.00277 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 53.700 53.700 pair 1.000 4.670 4.670 atom_pair_constraint 1.000 11.072 11.072 env 1.000 -19.187 -19.187 hs_pair 1.000 5.530 5.530 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 60.791 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0700; energy_drop/trial= -0.01558 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -40.309 Finite Diff= 14.4747 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.562 3.562 cenpack 0.500 14.863 7.431 pair 1.000 -1.557 -1.557 atom_pair_constraint 1.000 34.500 34.500 env 1.000 -16.733 -16.733 cbeta 0.250 34.546 8.636 hs_pair 1.000 5.708 5.708 ss_pair 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 46.555 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0541; energy_drop/trial= -0.02495 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -1.65997 Finite Diff= 4.29887 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.025 6.025 cenpack 1.000 -3.342 -3.342 pair 1.000 -4.873 -4.873 atom_pair_constraint 1.000 37.113 37.113 env 1.000 -12.057 -12.057 cbeta 1.000 33.618 33.618 rg 3.000 12.823 38.469 hs_pair 1.000 5.566 5.566 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 105.528 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0673; energy_drop/trial= 0.00419 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0638; energy_drop/trial= 0.00576 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0032 in 69 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 33 1 33 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 317 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 38.173 3.817 atom_pair_constraint 1.000 12.169 12.169 --------------------------------------------------- Total weighted score: 15.986 protocols.moves.TrialCounter: ClassicFragmentM trials= 2317; accepts= 0.6133; energy_drop/trial= -0.01905 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.123 5.123 pair 1.000 -8.958 -8.958 atom_pair_constraint 1.000 9.080 9.080 env 1.000 -4.229 -4.229 hs_pair 1.000 6.017 6.017 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 14.584 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1020; energy_drop/trial= -0.01783 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -840.204 Finite Diff= 4528.72 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 5.03143e-09 Deriv= -125.401 Finite Diff= 707.35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.83689e-06 Deriv= -17.251 Finite Diff= 115.694 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#10 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -7.16374 Finite Diff= 5.14475e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.23795e-06 Deriv= -37.9818 Finite Diff= 39629.5 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#14 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.298 11.298 cenpack 0.500 -1.704 -0.852 pair 1.000 -3.497 -3.497 atom_pair_constraint 1.000 83.894 83.894 env 1.000 -5.808 -5.808 cbeta 0.250 33.601 8.400 hs_pair 1.000 2.715 2.715 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 97.381 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0617; energy_drop/trial= -0.00379 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -48.8454 Finite Diff= 1.83284e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.608 10.608 cenpack 1.000 -6.450 -6.450 pair 1.000 -2.491 -2.491 atom_pair_constraint 1.000 79.460 79.460 env 1.000 -9.660 -9.660 cbeta 1.000 32.348 32.348 rg 3.000 14.316 42.947 hs_pair 1.000 3.117 3.117 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 151.110 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0633; energy_drop/trial= -0.00157 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0638; energy_drop/trial= 0.00359 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0033 in 69 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 34 1 34 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 53 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 132.792 13.279 atom_pair_constraint 1.000 24.361 24.361 --------------------------------------------------- Total weighted score: 37.640 protocols.moves.TrialCounter: ClassicFragmentM trials= 2053; accepts= 0.6225; energy_drop/trial= -0.03677 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.203 8.203 pair 1.000 -7.272 -7.272 atom_pair_constraint 1.000 18.960 18.960 env 1.000 -9.562 -9.562 hs_pair 1.000 7.055 7.055 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 24.935 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0755; energy_drop/trial= -0.00212 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.983 9.983 cenpack 0.500 14.538 7.269 pair 1.000 -13.690 -13.690 atom_pair_constraint 1.000 51.525 51.525 env 1.000 -19.984 -19.984 cbeta 0.250 34.906 8.726 hs_pair 1.000 6.177 6.177 ss_pair 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 53.781 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0412; energy_drop/trial= -0.00079 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -18.1987 Finite Diff= 4.23656 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.187 8.187 cenpack 1.000 -0.988 -0.988 pair 1.000 -17.325 -17.325 atom_pair_constraint 1.000 53.436 53.436 env 1.000 -23.734 -23.734 cbeta 1.000 33.273 33.273 rg 3.000 12.532 37.596 hs_pair 1.000 5.884 5.884 ss_pair 1.000 -0.368 -0.368 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 97.193 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0910; energy_drop/trial= -0.00175 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0674; energy_drop/trial= 0.00162 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0034 in 80 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 35 1 35 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 158 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 129.449 12.945 atom_pair_constraint 1.000 34.334 34.334 --------------------------------------------------- Total weighted score: 47.279 protocols.moves.TrialCounter: ClassicFragmentM trials= 2158; accepts= 0.6372; energy_drop/trial= -0.14236 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 22.219 22.219 pair 1.000 -15.230 -15.230 atom_pair_constraint 1.000 29.751 29.751 env 1.000 -0.371 -0.371 hs_pair 1.000 1.903 1.903 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 43.279 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0915; energy_drop/trial= -0.01017 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -30.9136 Finite Diff= 68.934 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 6.50028e-09 Deriv= -21.0123 Finite Diff= 1.51208e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.66438e-06 Deriv= -21.0123 Finite Diff= 59039.1 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -21.0123 Finite Diff= 2.5766e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.66438e-06 Deriv= -21.0123 Finite Diff= 59039.3 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -21.0123 Finite Diff= 2.5766e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.66438e-06 Deriv= -21.0123 Finite Diff= 59039.3 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 4 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -21.0123 Finite Diff= 2.5766e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.66438e-06 Deriv= -21.0123 Finite Diff= 59039.3 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.45519e-13 Deriv= -8.3408 Finite Diff= 0.0976562 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 6.39651e-09 Deriv= -5.46306 Finite Diff= 2.9141 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 4 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 20.829 20.829 cenpack 0.500 -8.028 -4.014 pair 1.000 -7.297 -7.297 atom_pair_constraint 1.000 53.248 53.248 env 1.000 -20.946 -20.946 cbeta 0.250 34.980 8.745 hs_pair 1.000 4.746 4.746 ss_pair 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 56.805 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0321; energy_drop/trial= -0.00006 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 20.901 20.901 cenpack 1.000 -10.023 -10.023 pair 1.000 -10.645 -10.645 atom_pair_constraint 1.000 52.272 52.272 env 1.000 -17.598 -17.598 cbeta 1.000 35.125 35.125 rg 3.000 14.132 42.396 hs_pair 1.000 5.248 5.248 ss_pair 1.000 0.000 0.000 rsigma 1.000 -0.204 -0.204 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 118.967 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0620; energy_drop/trial= 0.00078 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0786; energy_drop/trial= 0.00557 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 66 75 C N 2.08844 3.08081 protocols.metrics.ClashCountCalculator: BB BUMP: 66 75 O N 2.97972 0.451956 protocols.abinitio.AbrelaxApplication: Finished _0035 in 76 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 36 1 36 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 82 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 169.557 16.956 atom_pair_constraint 1.000 19.630 19.630 --------------------------------------------------- Total weighted score: 36.586 protocols.moves.TrialCounter: ClassicFragmentM trials= 2082; accepts= 0.6345; energy_drop/trial= -0.03156 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 23.026 23.026 pair 1.000 -7.830 -7.830 atom_pair_constraint 1.000 54.292 54.292 env 1.000 1.839 1.839 hs_pair 1.000 -0.120 -0.120 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 76.216 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0765; energy_drop/trial= -0.01034 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.90735e-06 Deriv= -5.51247 Finite Diff= 4.32631 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.20329 Finite Diff= 0.714882 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.052 5.052 cenpack 0.500 1.607 0.803 pair 1.000 -3.991 -3.991 atom_pair_constraint 1.000 31.175 31.175 env 1.000 -13.269 -13.269 cbeta 0.250 33.336 8.334 hs_pair 1.000 3.068 3.068 ss_pair 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 32.667 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0283; energy_drop/trial= 0.00151 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -18.4912 Finite Diff= 4.23943 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.600 7.600 cenpack 1.000 0.832 0.832 pair 1.000 -9.155 -9.155 atom_pair_constraint 1.000 31.075 31.075 env 1.000 -18.509 -18.509 cbeta 1.000 33.485 33.485 rg 3.000 13.319 39.958 hs_pair 1.000 3.208 3.208 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 89.987 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0720; energy_drop/trial= 0.00388 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0646; energy_drop/trial= 0.00342 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0036 in 73 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 37 1 37 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 132 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 152.515 15.251 atom_pair_constraint 1.000 32.822 32.822 --------------------------------------------------- Total weighted score: 48.073 protocols.moves.TrialCounter: ClassicFragmentM trials= 2132; accepts= 0.6060; energy_drop/trial= -0.02548 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.553 10.553 pair 1.000 -6.092 -6.092 atom_pair_constraint 1.000 15.986 15.986 env 1.000 0.400 0.400 hs_pair 1.000 3.285 3.285 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 31.684 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0850; energy_drop/trial= -0.00351 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 15.391 15.391 cenpack 0.500 13.145 6.572 pair 1.000 -8.827 -8.827 atom_pair_constraint 1.000 57.214 57.214 env 1.000 -14.575 -14.575 cbeta 0.250 33.816 8.454 hs_pair 1.000 3.589 3.589 ss_pair 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 71.594 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0600; energy_drop/trial= -0.01826 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -6.2293 Finite Diff= 0.780501 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -6.2293 Finite Diff= 0.7805 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 16.664 16.664 cenpack 1.000 11.405 11.405 pair 1.000 -12.288 -12.288 atom_pair_constraint 1.000 57.465 57.465 env 1.000 -21.479 -21.479 cbeta 1.000 33.846 33.846 rg 3.000 13.979 41.937 hs_pair 1.000 3.535 3.535 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 134.861 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0737; energy_drop/trial= -0.00087 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0779; energy_drop/trial= 0.00714 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0037 in 81 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 38 1 38 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 58 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 56.089 5.609 atom_pair_constraint 1.000 12.880 12.880 --------------------------------------------------- Total weighted score: 18.489 protocols.moves.TrialCounter: ClassicFragmentM trials= 2058; accepts= 0.5782; energy_drop/trial= -0.02442 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.446 7.446 pair 1.000 -2.833 -2.833 atom_pair_constraint 1.000 26.119 26.119 env 1.000 -18.070 -18.070 hs_pair 1.000 3.816 3.816 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 24.029 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0750; energy_drop/trial= -0.01050 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.759 4.759 cenpack 0.500 -4.265 -2.133 pair 1.000 -12.387 -12.387 atom_pair_constraint 1.000 27.890 27.890 env 1.000 -17.996 -17.996 cbeta 0.250 35.550 8.888 hs_pair 1.000 4.187 4.187 ss_pair 1.000 -3.838 -3.838 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 10.601 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0550; energy_drop/trial= 0.00436 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -9.01758 Finite Diff= -0.895072 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -16.2424 Finite Diff= 11.0265 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.621 8.621 cenpack 1.000 -6.240 -6.240 pair 1.000 -24.243 -24.243 atom_pair_constraint 1.000 27.644 27.644 env 1.000 -19.956 -19.956 cbeta 1.000 33.994 33.994 rg 3.000 13.391 40.173 hs_pair 1.000 3.986 3.986 ss_pair 1.000 -2.613 -2.613 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 62.596 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1020; energy_drop/trial= 0.00059 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0870; energy_drop/trial= 0.00147 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0038 in 80 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 39 1 39 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 346 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 231.886 23.189 atom_pair_constraint 1.000 15.376 15.376 --------------------------------------------------- Total weighted score: 38.565 protocols.moves.TrialCounter: ClassicFragmentM trials= 2346; accepts= 0.6483; energy_drop/trial= -0.05189 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 40.608 40.608 pair 1.000 -2.311 -2.311 atom_pair_constraint 1.000 28.687 28.687 env 1.000 -2.530 -2.530 hs_pair 1.000 2.984 2.984 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 74.990 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0865; energy_drop/trial= -0.00292 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -54.1326 Finite Diff= 8.00556 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.103 10.103 cenpack 0.500 13.296 6.648 pair 1.000 -2.538 -2.538 atom_pair_constraint 1.000 67.485 67.485 env 1.000 -13.878 -13.878 cbeta 0.250 35.843 8.961 hs_pair 1.000 -0.034 -0.034 ss_pair 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 78.241 protocols.moves.TrialCounter: ClassicFragmentM trials= 18925; accepts= 0.0390; energy_drop/trial= -0.00375 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -62.2637 Finite Diff= 9.56506e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -22.1425 Finite Diff= 41.1529 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.30535e-06 Deriv= -34.1604 Finite Diff= 97.789 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -80.3455 Finite Diff= 2.65276e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 6.96178e-09 Deriv= -15.2923 Finite Diff= 9.7492 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 5.77611e-09 Deriv= -26.5812 Finite Diff= 3.40331e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.4798e-06 Deriv= -26.5812 Finite Diff= 132832 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#27 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.297 7.297 cenpack 1.000 -1.440 -1.440 pair 1.000 1.837 1.837 atom_pair_constraint 1.000 64.160 64.160 env 1.000 -21.028 -21.028 cbeta 1.000 33.616 33.616 rg 3.000 14.078 42.234 hs_pair 1.000 0.467 0.467 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 128.636 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0872; energy_drop/trial= 0.00212 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0784; energy_drop/trial= -0.00057 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0039 in 72 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 40 1 40 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 68 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 130.700 13.070 atom_pair_constraint 1.000 9.821 9.821 --------------------------------------------------- Total weighted score: 22.891 protocols.moves.TrialCounter: ClassicFragmentM trials= 2068; accepts= 0.6054; energy_drop/trial= -0.05178 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.784 4.784 pair 1.000 -12.209 -12.209 atom_pair_constraint 1.000 13.194 13.194 env 1.000 2.960 2.960 hs_pair 1.000 4.029 4.029 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 20.308 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1425; energy_drop/trial= -0.00557 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.819 7.819 cenpack 0.500 3.086 1.543 pair 1.000 -1.749 -1.749 atom_pair_constraint 1.000 29.753 29.753 env 1.000 -12.854 -12.854 cbeta 0.250 33.743 8.436 hs_pair 1.000 3.315 3.315 ss_pair 1.000 -4.788 -4.788 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 32.706 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0462; energy_drop/trial= 0.00417 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -7.90362 Finite Diff= 9.28638 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -8.37184 Finite Diff= 13.5986 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.939 7.939 cenpack 1.000 -3.959 -3.959 pair 1.000 -0.488 -0.488 atom_pair_constraint 1.000 29.833 29.833 env 1.000 -16.501 -16.501 cbeta 1.000 33.628 33.628 rg 3.000 12.831 38.493 hs_pair 1.000 3.345 3.345 ss_pair 1.000 -2.262 -2.262 rsigma 1.000 -2.222 -2.222 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 89.037 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0645; energy_drop/trial= 0.00416 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0716; energy_drop/trial= 0.00235 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0040 in 94 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 41 1 41 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 93 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 180.003 18.000 atom_pair_constraint 1.000 46.656 46.656 --------------------------------------------------- Total weighted score: 64.656 protocols.moves.TrialCounter: ClassicFragmentM trials= 2093; accepts= 0.5982; energy_drop/trial= -0.06076 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 32.054 32.054 pair 1.000 -5.967 -5.967 atom_pair_constraint 1.000 22.670 22.670 env 1.000 -11.772 -11.772 hs_pair 1.000 4.929 4.929 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 46.922 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0455; energy_drop/trial= -0.01721 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.90735e-08 Deriv= -45.6563 Finite Diff= 27.7222 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.94328e-09 Deriv= -35.6202 Finite Diff= 24.2195 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.04402e-06 Deriv= -53.4031 Finite Diff= 11.2941 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 5 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.059 4.059 cenpack 0.500 4.701 2.350 pair 1.000 0.248 0.248 atom_pair_constraint 1.000 33.366 33.366 env 1.000 -23.301 -23.301 cbeta 0.250 34.101 8.525 hs_pair 1.000 2.844 2.844 ss_pair 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 29.585 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0498; energy_drop/trial= -0.01612 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.514 4.514 cenpack 1.000 -5.372 -5.372 pair 1.000 -1.006 -1.006 atom_pair_constraint 1.000 32.973 32.973 env 1.000 -17.473 -17.473 cbeta 1.000 33.430 33.430 rg 3.000 13.392 40.177 hs_pair 1.000 1.951 1.951 ss_pair 1.000 0.000 0.000 rsigma 1.000 -0.055 -0.055 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 90.632 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0607; energy_drop/trial= 0.00560 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0634; energy_drop/trial= 0.00333 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0041 in 121 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 42 1 42 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 114 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 52.897 5.290 atom_pair_constraint 1.000 23.052 23.052 --------------------------------------------------- Total weighted score: 28.342 protocols.moves.TrialCounter: ClassicFragmentM trials= 2114; accepts= 0.6202; energy_drop/trial= -0.03577 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.636 3.636 pair 1.000 -1.102 -1.102 atom_pair_constraint 1.000 21.751 21.751 env 1.000 -11.984 -11.984 hs_pair 1.000 5.265 5.265 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 25.117 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0935; energy_drop/trial= -0.01319 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 26 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.45058e-09 Deriv= -11.3097 Finite Diff= 100.968 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -10.9715 Finite Diff= 17.3949 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 4 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -10.9715 Finite Diff= 17.3949 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.130 6.130 cenpack 0.500 10.167 5.083 pair 1.000 -2.300 -2.300 atom_pair_constraint 1.000 33.649 33.649 env 1.000 -19.894 -19.894 cbeta 0.250 34.220 8.555 hs_pair 1.000 4.368 4.368 ss_pair 1.000 -1.073 -1.073 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 35.751 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0396; energy_drop/trial= -0.00221 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.698 5.698 cenpack 1.000 4.852 4.852 pair 1.000 -6.388 -6.388 atom_pair_constraint 1.000 33.555 33.555 env 1.000 -16.824 -16.824 cbeta 1.000 34.126 34.126 rg 3.000 13.222 39.667 hs_pair 1.000 4.205 4.205 ss_pair 1.000 -0.460 -0.460 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 99.662 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0680; energy_drop/trial= 0.00417 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0726; energy_drop/trial= 0.00734 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0042 in 93 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 43 1 43 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 76 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 83.584 8.358 atom_pair_constraint 1.000 18.206 18.206 --------------------------------------------------- Total weighted score: 26.564 protocols.moves.TrialCounter: ClassicFragmentM trials= 2076; accepts= 0.5992; energy_drop/trial= -0.05288 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.973 11.973 pair 1.000 -7.525 -7.525 atom_pair_constraint 1.000 26.817 26.817 env 1.000 -3.467 -3.467 hs_pair 1.000 2.122 2.122 ss_pair 0.300 0.000 0.000 sheet 1.000 8.783 8.783 --------------------------------------------------- Total weighted score: 38.702 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0955; energy_drop/trial= 0.00326 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.914 4.914 cenpack 0.500 -4.913 -2.456 pair 1.000 -11.194 -11.194 atom_pair_constraint 1.000 40.750 40.750 env 1.000 -8.449 -8.449 cbeta 0.250 33.226 8.306 hs_pair 1.000 6.238 6.238 ss_pair 1.000 -0.207 -0.207 sheet 1.000 8.783 8.783 --------------------------------------------------- Total weighted score: 46.685 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0409; energy_drop/trial= 0.00679 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.28455 Finite Diff= 1.3946e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.28455 Finite Diff= 1.3946e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.196 5.196 cenpack 1.000 -11.711 -11.711 pair 1.000 -6.841 -6.841 atom_pair_constraint 1.000 39.932 39.932 env 1.000 -12.435 -12.435 cbeta 1.000 32.670 32.670 rg 3.000 13.379 40.137 hs_pair 1.000 5.109 5.109 ss_pair 1.000 -0.065 -0.065 rsigma 1.000 0.000 0.000 sheet 1.000 8.783 8.783 --------------------------------------------------- Total weighted score: 100.775 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0527; energy_drop/trial= 0.00648 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0741; energy_drop/trial= 0.00473 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0043 in 86 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 44 1 44 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 191 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 79.190 7.919 atom_pair_constraint 1.000 48.371 48.371 --------------------------------------------------- Total weighted score: 56.290 protocols.moves.TrialCounter: ClassicFragmentM trials= 2191; accepts= 0.6203; energy_drop/trial= -0.05059 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.764 11.764 pair 1.000 -2.796 -2.796 atom_pair_constraint 1.000 14.551 14.551 env 1.000 -18.934 -18.934 hs_pair 1.000 7.503 7.503 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 19.639 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0585; energy_drop/trial= -0.00568 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.146 12.146 cenpack 0.500 6.935 3.467 pair 1.000 -7.948 -7.948 atom_pair_constraint 1.000 35.592 35.592 env 1.000 -19.831 -19.831 cbeta 0.250 35.623 8.906 hs_pair 1.000 5.033 5.033 ss_pair 1.000 -2.342 -2.342 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 36.254 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0389; energy_drop/trial= 0.00451 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.83058 Finite Diff= 3.26269 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.961 11.961 cenpack 1.000 1.659 1.659 pair 1.000 -8.121 -8.121 atom_pair_constraint 1.000 34.505 34.505 env 1.000 -20.691 -20.691 cbeta 1.000 35.369 35.369 rg 3.000 14.454 43.362 hs_pair 1.000 5.594 5.594 ss_pair 1.000 0.184 0.184 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 105.054 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1005; energy_drop/trial= 0.00274 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0973; energy_drop/trial= 0.00451 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 67 74 N CB 2.30633 4.03198 protocols.abinitio.AbrelaxApplication: Finished _0044 in 134 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 45 1 45 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 109 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 123.716 12.372 atom_pair_constraint 1.000 17.090 17.090 --------------------------------------------------- Total weighted score: 29.462 protocols.moves.TrialCounter: ClassicFragmentM trials= 2109; accepts= 0.6041; energy_drop/trial= -0.04169 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.611 8.611 pair 1.000 6.028 6.028 atom_pair_constraint 1.000 34.809 34.809 env 1.000 -8.436 -8.436 hs_pair 1.000 0.355 0.355 ss_pair 0.300 0.000 0.000 sheet 1.000 11.327 11.327 --------------------------------------------------- Total weighted score: 52.693 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1495; energy_drop/trial= -0.00364 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.732 10.732 cenpack 0.500 7.335 3.668 pair 1.000 -2.537 -2.537 atom_pair_constraint 1.000 59.179 59.179 env 1.000 -18.306 -18.306 cbeta 0.250 34.628 8.657 hs_pair 1.000 2.008 2.008 ss_pair 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 68.408 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0731; energy_drop/trial= 0.00094 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.037 12.037 cenpack 1.000 4.501 4.501 pair 1.000 -4.324 -4.324 atom_pair_constraint 1.000 57.802 57.802 env 1.000 -18.519 -18.519 cbeta 1.000 34.762 34.762 rg 3.000 13.716 41.147 hs_pair 1.000 1.901 1.901 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 134.314 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0905; energy_drop/trial= 0.00699 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0840; energy_drop/trial= 0.00642 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0045 in 181 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 46 1 46 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 134 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 88.868 8.887 atom_pair_constraint 1.000 54.968 54.968 --------------------------------------------------- Total weighted score: 63.854 protocols.moves.TrialCounter: ClassicFragmentM trials= 2134; accepts= 0.6162; energy_drop/trial= -0.02452 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.629 5.629 pair 1.000 -3.186 -3.186 atom_pair_constraint 1.000 36.585 36.585 env 1.000 -5.866 -5.866 hs_pair 1.000 0.892 0.892 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 41.605 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0825; energy_drop/trial= -0.00957 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.72529e-09 Deriv= -4.6651 Finite Diff= 3.81944e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.789 4.789 cenpack 0.500 -10.998 -5.499 pair 1.000 3.611 3.611 atom_pair_constraint 1.000 24.444 24.444 env 1.000 -9.022 -9.022 cbeta 0.250 35.374 8.844 hs_pair 1.000 0.675 0.675 ss_pair 1.000 -2.928 -2.928 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 26.145 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0684; energy_drop/trial= -0.00367 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.221 5.221 cenpack 1.000 -6.609 -6.609 pair 1.000 -0.686 -0.686 atom_pair_constraint 1.000 26.668 26.668 env 1.000 -18.739 -18.739 cbeta 1.000 35.745 35.745 rg 3.000 14.053 42.158 hs_pair 1.000 -0.043 -0.043 ss_pair 1.000 -1.424 -1.424 rsigma 1.000 -0.688 -0.688 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 82.834 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1422; energy_drop/trial= 0.00636 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0835; energy_drop/trial= 0.00245 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0046 in 113 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 47 1 47 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 432 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 257.740 25.774 atom_pair_constraint 1.000 9.931 9.931 --------------------------------------------------- Total weighted score: 35.705 protocols.moves.TrialCounter: ClassicFragmentM trials= 2432; accepts= 0.6275; energy_drop/trial= -0.01884 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 33.401 33.401 pair 1.000 -5.324 -5.324 atom_pair_constraint 1.000 6.273 6.273 env 1.000 -8.690 -8.690 hs_pair 1.000 4.671 4.671 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 37.881 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0875; energy_drop/trial= -0.01172 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 19.362 19.362 cenpack 0.500 13.475 6.737 pair 1.000 -3.949 -3.949 atom_pair_constraint 1.000 44.705 44.705 env 1.000 -19.755 -19.755 cbeta 0.250 34.547 8.637 hs_pair 1.000 6.100 6.100 ss_pair 1.000 -4.217 -4.217 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 58.851 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0481; energy_drop/trial= 0.00819 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 22.093 22.093 cenpack 1.000 7.597 7.597 pair 1.000 -5.651 -5.651 atom_pair_constraint 1.000 45.910 45.910 env 1.000 -20.543 -20.543 cbeta 1.000 33.362 33.362 rg 3.000 13.417 40.250 hs_pair 1.000 6.159 6.159 ss_pair 1.000 -1.548 -1.548 rsigma 1.000 -0.158 -0.158 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 128.703 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0737; energy_drop/trial= 0.00595 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0867; energy_drop/trial= 0.00248 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 66 73 CA O 2.84964 1.84273 protocols.metrics.ClashCountCalculator: BB BUMP: 66 73 C O 4.22685 0.694786 protocols.metrics.ClashCountCalculator: BB BUMP: 67 73 N C 2.47497 2.6885 protocols.abinitio.AbrelaxApplication: Finished _0047 in 104 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 48 1 48 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 53 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 56.036 5.604 atom_pair_constraint 1.000 42.970 42.970 --------------------------------------------------- Total weighted score: 48.573 protocols.moves.TrialCounter: ClassicFragmentM trials= 2053; accepts= 0.6069; energy_drop/trial= -0.02463 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 1.200 1.200 pair 1.000 -4.217 -4.217 atom_pair_constraint 1.000 8.980 8.980 env 1.000 1.138 1.138 hs_pair 1.000 3.837 3.837 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 15.944 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0625; energy_drop/trial= -0.00456 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -31.8908 Finite Diff= -0.632376 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -22.253 Finite Diff= 575515 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 6.66318e-09 Deriv= -19.992 Finite Diff= 6.84499e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.70633e-06 Deriv= -19.992 Finite Diff= 26708.9 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.642 3.642 cenpack 0.500 -0.687 -0.343 pair 1.000 -0.233 -0.233 atom_pair_constraint 1.000 27.835 27.835 env 1.000 -15.404 -15.404 cbeta 0.250 34.969 8.742 hs_pair 1.000 6.881 6.881 ss_pair 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 32.614 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0375; energy_drop/trial= -0.00671 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -26.7477 Finite Diff= 2.39125e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.47519e-06 Deriv= -26.7477 Finite Diff= 61808.9 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -26.7477 Finite Diff= 2.39125e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.47519e-06 Deriv= -26.7477 Finite Diff= 61808.9 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -12.8717 Finite Diff= 1.83205e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.77756e-06 Deriv= -18.4217 Finite Diff= 98252.2 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.511 5.511 cenpack 1.000 0.354 0.354 pair 1.000 -3.953 -3.953 atom_pair_constraint 1.000 26.233 26.233 env 1.000 -13.887 -13.887 cbeta 1.000 35.262 35.262 rg 3.000 13.603 40.810 hs_pair 1.000 7.303 7.303 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 99.127 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0587; energy_drop/trial= 0.00550 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0556; energy_drop/trial= 0.00400 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0048 in 96 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 49 1 49 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 66 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 105.091 10.509 atom_pair_constraint 1.000 46.612 46.612 --------------------------------------------------- Total weighted score: 57.121 protocols.moves.TrialCounter: ClassicFragmentM trials= 2066; accepts= 0.6525; energy_drop/trial= -0.07051 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 13.806 13.806 pair 1.000 -2.482 -2.482 atom_pair_constraint 1.000 23.682 23.682 env 1.000 -12.477 -12.477 hs_pair 1.000 3.090 3.090 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 33.171 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1120; energy_drop/trial= -0.01013 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 17.981 17.981 cenpack 0.500 8.586 4.293 pair 1.000 2.314 2.314 atom_pair_constraint 1.000 47.610 47.610 env 1.000 -15.173 -15.173 cbeta 0.250 34.507 8.627 hs_pair 1.000 3.509 3.509 ss_pair 1.000 -1.093 -1.093 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 69.299 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0761; energy_drop/trial= 0.00485 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 17.085 17.085 cenpack 1.000 -10.554 -10.554 pair 1.000 0.666 0.666 atom_pair_constraint 1.000 53.825 53.825 env 1.000 -19.330 -19.330 cbeta 1.000 34.748 34.748 rg 3.000 12.609 37.827 hs_pair 1.000 4.127 4.127 ss_pair 1.000 -0.421 -0.421 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 119.205 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0855; energy_drop/trial= -0.00404 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0993; energy_drop/trial= 0.00712 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 66 71 O C 2.92545 1.68727 protocols.abinitio.AbrelaxApplication: Finished _0049 in 83 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 50 1 50 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 303 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 184.599 18.460 atom_pair_constraint 1.000 47.843 47.843 --------------------------------------------------- Total weighted score: 66.303 protocols.moves.TrialCounter: ClassicFragmentM trials= 2303; accepts= 0.6327; energy_drop/trial= -0.01421 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.299 10.299 pair 1.000 -17.113 -17.113 atom_pair_constraint 1.000 43.410 43.410 env 1.000 11.585 11.585 hs_pair 1.000 1.714 1.714 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 57.446 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1155; energy_drop/trial= -0.01310 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -12.9587 Finite Diff= 2.27102 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -6.44795 Finite Diff= 8.63314 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -10.1657 Finite Diff= 16.0072 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -10.1657 Finite Diff= 16.0072 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -10.1143 Finite Diff= 16.2282 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -10.1143 Finite Diff= 16.2282 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.367 7.367 cenpack 0.500 10.480 5.240 pair 1.000 -13.862 -13.862 atom_pair_constraint 1.000 55.825 55.825 env 1.000 -24.959 -24.959 cbeta 0.250 33.507 8.377 hs_pair 1.000 2.595 2.595 ss_pair 1.000 0.352 0.352 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 42.166 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0505; energy_drop/trial= -0.00445 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -10.2661 Finite Diff= 13.3505 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.475 7.475 cenpack 1.000 0.356 0.356 pair 1.000 -12.312 -12.312 atom_pair_constraint 1.000 54.927 54.927 env 1.000 -23.959 -23.959 cbeta 1.000 33.814 33.814 rg 3.000 13.448 40.344 hs_pair 1.000 3.274 3.274 ss_pair 1.000 0.964 0.964 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 106.114 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0648; energy_drop/trial= 0.00144 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0901; energy_drop/trial= 0.00643 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 74 82 CEN CEN 2.32095 2.40556 protocols.abinitio.AbrelaxApplication: Finished _0050 in 116 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 51 1 51 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 109 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 135.565 13.556 atom_pair_constraint 1.000 30.515 30.515 --------------------------------------------------- Total weighted score: 44.071 protocols.moves.TrialCounter: ClassicFragmentM trials= 2109; accepts= 0.6188; energy_drop/trial= -0.05267 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.393 6.393 pair 1.000 -6.260 -6.260 atom_pair_constraint 1.000 26.119 26.119 env 1.000 -10.634 -10.634 hs_pair 1.000 -0.379 -0.379 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 22.790 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1065; energy_drop/trial= -0.00989 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -23.949 Finite Diff= 28.9947 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.559e-06 Deriv= -23.949 Finite Diff= 28.9947 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.154 12.154 cenpack 0.500 -5.804 -2.902 pair 1.000 4.518 4.518 atom_pair_constraint 1.000 68.778 68.778 env 1.000 -30.093 -30.093 cbeta 0.250 33.144 8.286 hs_pair 1.000 4.998 4.998 ss_pair 1.000 -1.453 -1.453 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 65.517 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0558; energy_drop/trial= 0.00301 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.17058 Finite Diff= 6.28765 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.216 12.216 cenpack 1.000 -10.056 -10.056 pair 1.000 0.706 0.706 atom_pair_constraint 1.000 67.218 67.218 env 1.000 -28.265 -28.265 cbeta 1.000 33.915 33.915 rg 3.000 13.353 40.059 hs_pair 1.000 4.916 4.916 ss_pair 1.000 -0.227 -0.227 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 121.715 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0798; energy_drop/trial= 0.00529 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0621; energy_drop/trial= 0.00321 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0051 in 179 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 52 1 52 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 166 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 179.849 17.985 atom_pair_constraint 1.000 28.282 28.282 --------------------------------------------------- Total weighted score: 46.267 protocols.moves.TrialCounter: ClassicFragmentM trials= 2166; accepts= 0.6251; energy_drop/trial= -0.04239 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 44.059 44.059 pair 1.000 -6.504 -6.504 atom_pair_constraint 1.000 67.691 67.691 env 1.000 -11.191 -11.191 hs_pair 1.000 1.916 1.916 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 103.523 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0830; energy_drop/trial= -0.00871 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.830 10.830 cenpack 0.500 10.644 5.322 pair 1.000 -13.599 -13.599 atom_pair_constraint 1.000 32.215 32.215 env 1.000 -19.021 -19.021 cbeta 0.250 35.068 8.767 hs_pair 1.000 1.981 1.981 ss_pair 1.000 -2.448 -2.448 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 25.278 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0566; energy_drop/trial= 0.00192 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.88958 Finite Diff= 7.66518 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.52031 Finite Diff= 1.61111 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.297 10.297 cenpack 1.000 8.710 8.710 pair 1.000 -14.994 -14.994 atom_pair_constraint 1.000 32.745 32.745 env 1.000 -20.407 -20.407 cbeta 1.000 35.558 35.558 rg 3.000 14.642 43.926 hs_pair 1.000 1.954 1.954 ss_pair 1.000 -1.222 -1.222 rsigma 1.000 -0.597 -0.597 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 97.201 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1165; energy_drop/trial= 0.00989 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1163; energy_drop/trial= 0.01130 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0052 in 204 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 53 1 53 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 500 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 31.073 3.107 atom_pair_constraint 1.000 2.049 2.049 --------------------------------------------------- Total weighted score: 5.157 protocols.moves.TrialCounter: ClassicFragmentM trials= 2500; accepts= 0.6388; energy_drop/trial= -0.02183 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 16.072 16.072 pair 1.000 -10.207 -10.207 atom_pair_constraint 1.000 8.609 8.609 env 1.000 -8.105 -8.105 hs_pair 1.000 -2.469 -2.469 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 11.451 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1260; energy_drop/trial= -0.00697 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 20 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.19209e-07 Deriv= -1.50059 Finite Diff= 5.14188 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.079 5.079 cenpack 0.500 -0.342 -0.171 pair 1.000 -10.889 -10.889 atom_pair_constraint 1.000 32.440 32.440 env 1.000 -4.764 -4.764 cbeta 0.250 34.069 8.517 hs_pair 1.000 3.525 3.525 ss_pair 1.000 -1.935 -1.935 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 33.034 protocols.moves.TrialCounter: ClassicFragmentM trials= 18155; accepts= 0.0554; energy_drop/trial= 0.00319 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.508 4.508 cenpack 1.000 -6.821 -6.821 pair 1.000 -18.015 -18.015 atom_pair_constraint 1.000 34.207 34.207 env 1.000 -8.170 -8.170 cbeta 1.000 33.784 33.784 rg 3.000 13.245 39.735 hs_pair 1.000 2.410 2.410 ss_pair 1.000 -0.022 -0.022 rsigma 1.000 -0.292 -0.292 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 82.557 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0583; energy_drop/trial= -0.00107 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0535; energy_drop/trial= 0.00390 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0053 in 109 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 54 1 54 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 35 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 87.175 8.718 atom_pair_constraint 1.000 10.688 10.688 --------------------------------------------------- Total weighted score: 19.406 protocols.moves.TrialCounter: ClassicFragmentM trials= 2035; accepts= 0.5971; energy_drop/trial= -0.03652 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 49.155 49.155 pair 1.000 -5.894 -5.894 atom_pair_constraint 1.000 16.816 16.816 env 1.000 -8.235 -8.235 hs_pair 1.000 -0.872 -0.872 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 58.521 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1190; energy_drop/trial= -0.00378 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.72529e-09 Deriv= -18.6532 Finite Diff= 7.29931 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.0331e-09 Deriv= -7.66096 Finite Diff= 3.84803 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.63269e-07 Deriv= -62.7314 Finite Diff= 29.9644 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#28 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -8.52619 Finite Diff= 25.9395 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -8.52619 Finite Diff= 25.9395 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -8.52619 Finite Diff= 25.9395 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.553 10.553 cenpack 0.500 5.917 2.959 pair 1.000 -4.507 -4.507 atom_pair_constraint 1.000 35.805 35.805 env 1.000 -8.756 -8.756 cbeta 0.250 36.057 9.014 hs_pair 1.000 -2.425 -2.425 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 43.875 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0823; energy_drop/trial= 0.00601 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.550 10.550 cenpack 1.000 5.803 5.803 pair 1.000 -7.441 -7.441 atom_pair_constraint 1.000 35.773 35.773 env 1.000 -8.274 -8.274 cbeta 1.000 35.304 35.304 rg 3.000 15.221 45.664 hs_pair 1.000 -2.424 -2.424 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 116.187 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1578; energy_drop/trial= 0.00710 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1176; energy_drop/trial= 0.00349 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0054 in 143 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 55 1 55 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 260 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 239.271 23.927 atom_pair_constraint 1.000 31.348 31.348 --------------------------------------------------- Total weighted score: 55.275 protocols.moves.TrialCounter: ClassicFragmentM trials= 2260; accepts= 0.6354; energy_drop/trial= -0.05632 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.832 12.832 pair 1.000 -1.548 -1.548 atom_pair_constraint 1.000 28.466 28.466 env 1.000 -29.872 -29.872 hs_pair 1.000 4.756 4.756 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 22.186 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0400; energy_drop/trial= -0.02258 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 4 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.654 4.654 cenpack 0.500 6.487 3.243 pair 1.000 -7.734 -7.734 atom_pair_constraint 1.000 34.875 34.875 env 1.000 -11.339 -11.339 cbeta 0.250 34.821 8.705 hs_pair 1.000 5.632 5.632 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 39.269 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0176; energy_drop/trial= 0.00307 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.366 4.366 cenpack 1.000 5.104 5.104 pair 1.000 -16.721 -16.721 atom_pair_constraint 1.000 34.732 34.732 env 1.000 -11.408 -11.408 cbeta 1.000 33.543 33.543 rg 3.000 12.830 38.490 hs_pair 1.000 5.269 5.269 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 94.607 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0590; energy_drop/trial= -0.00084 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0540; energy_drop/trial= 0.00509 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0055 in 135 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 56 1 56 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 533 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 50.295 5.029 atom_pair_constraint 1.000 10.196 10.196 --------------------------------------------------- Total weighted score: 15.225 protocols.moves.TrialCounter: ClassicFragmentM trials= 2533; accepts= 0.6451; energy_drop/trial= -0.02483 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.415 6.415 pair 1.000 -5.104 -5.104 atom_pair_constraint 1.000 11.542 11.542 env 1.000 -6.889 -6.889 hs_pair 1.000 1.193 1.193 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 14.707 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1510; energy_drop/trial= 0.00418 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.164 4.164 cenpack 0.500 1.607 0.803 pair 1.000 -25.537 -25.537 atom_pair_constraint 1.000 9.746 9.746 env 1.000 -21.121 -21.121 cbeta 0.250 33.812 8.453 hs_pair 1.000 4.292 4.292 ss_pair 1.000 -1.355 -1.355 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: -19.323 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0541; energy_drop/trial= 0.00499 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.192 5.192 cenpack 1.000 -7.547 -7.547 pair 1.000 -21.641 -21.641 atom_pair_constraint 1.000 9.778 9.778 env 1.000 -25.131 -25.131 cbeta 1.000 34.029 34.029 rg 3.000 12.723 38.170 hs_pair 1.000 3.775 3.775 ss_pair 1.000 -0.742 -0.742 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 37.114 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0628; energy_drop/trial= 0.00050 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0731; energy_drop/trial= 0.00711 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0056 in 127 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 57 1 57 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 31 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 50.681 5.068 atom_pair_constraint 1.000 52.700 52.700 --------------------------------------------------- Total weighted score: 57.768 protocols.moves.TrialCounter: ClassicFragmentM trials= 2031; accepts= 0.6007; energy_drop/trial= -0.06518 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.824 12.824 pair 1.000 -5.134 -5.134 atom_pair_constraint 1.000 24.506 24.506 env 1.000 -8.642 -8.642 hs_pair 1.000 2.466 2.466 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 31.028 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0875; energy_drop/trial= -0.00247 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 29 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -52.0374 Finite Diff= 46.2758 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.05763e-06 Deriv= -52.0374 Finite Diff= 46.2767 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.218 10.218 cenpack 0.500 5.081 2.541 pair 1.000 0.926 0.926 atom_pair_constraint 1.000 37.126 37.126 env 1.000 -11.652 -11.652 cbeta 0.250 35.878 8.970 hs_pair 1.000 3.273 3.273 ss_pair 1.000 -1.475 -1.475 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 51.420 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0801; energy_drop/trial= -0.01527 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -38.7521 Finite Diff= 9.56508e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 5.80184e-09 Deriv= -26.3608 Finite Diff= 2.27855e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.48597e-06 Deriv= -26.3608 Finite Diff= 8882.49 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#19 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.151 7.151 cenpack 1.000 -10.624 -10.624 pair 1.000 -6.908 -6.908 atom_pair_constraint 1.000 51.325 51.325 env 1.000 -6.075 -6.075 cbeta 1.000 35.527 35.527 rg 3.000 12.533 37.599 hs_pair 1.000 2.423 2.423 ss_pair 1.000 -1.847 -1.847 rsigma 1.000 -1.379 -1.379 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 108.686 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0932; energy_drop/trial= -0.00346 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0749; energy_drop/trial= 0.00332 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0057 in 132 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 58 1 58 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 91 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 38.301 3.830 atom_pair_constraint 1.000 35.570 35.570 --------------------------------------------------- Total weighted score: 39.400 protocols.moves.TrialCounter: ClassicFragmentM trials= 2091; accepts= 0.6102; energy_drop/trial= -0.04872 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.483 3.483 pair 1.000 -0.858 -0.858 atom_pair_constraint 1.000 24.480 24.480 env 1.000 -7.125 -7.125 hs_pair 1.000 0.925 0.925 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 28.456 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0790; energy_drop/trial= 0.01133 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -29.2084 Finite Diff= 2.22757e+07 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -24.9977 Finite Diff= 21.5596 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.52595e-06 Deriv= -24.9977 Finite Diff= 21.5596 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.554 6.554 cenpack 0.500 13.738 6.869 pair 1.000 1.505 1.505 atom_pair_constraint 1.000 63.151 63.151 env 1.000 -22.692 -22.692 cbeta 0.250 34.863 8.716 hs_pair 1.000 2.143 2.143 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 67.477 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0499; energy_drop/trial= 0.00340 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.461 9.461 cenpack 1.000 0.583 0.583 pair 1.000 -3.877 -3.877 atom_pair_constraint 1.000 70.741 70.741 env 1.000 -25.365 -25.365 cbeta 1.000 35.341 35.341 rg 3.000 13.382 40.146 hs_pair 1.000 1.727 1.727 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 129.989 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0935; energy_drop/trial= 0.00604 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0777; energy_drop/trial= 0.00366 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0058 in 171 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 59 1 59 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 100 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 115.363 11.536 atom_pair_constraint 1.000 10.163 10.163 --------------------------------------------------- Total weighted score: 21.700 protocols.moves.TrialCounter: ClassicFragmentM trials= 2100; accepts= 0.6038; energy_drop/trial= -0.02478 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.478 6.478 pair 1.000 -7.574 -7.574 atom_pair_constraint 1.000 9.185 9.185 env 1.000 -5.779 -5.779 hs_pair 1.000 3.003 3.003 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 12.863 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0485; energy_drop/trial= -0.00746 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 2.902 2.902 cenpack 0.500 4.896 2.448 pair 1.000 -14.136 -14.136 atom_pair_constraint 1.000 13.969 13.969 env 1.000 -7.345 -7.345 cbeta 0.250 33.397 8.349 hs_pair 1.000 3.438 3.438 ss_pair 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 13.401 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0520; energy_drop/trial= 0.00877 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.267 3.267 cenpack 1.000 0.882 0.882 pair 1.000 -11.816 -11.816 atom_pair_constraint 1.000 13.965 13.965 env 1.000 -14.439 -14.439 cbeta 1.000 33.200 33.200 rg 3.000 13.475 40.424 hs_pair 1.000 2.804 2.804 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 72.063 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0595; energy_drop/trial= 0.00407 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0541; energy_drop/trial= 0.00694 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0059 in 150 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 60 1 60 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 139 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 70.556 7.056 atom_pair_constraint 1.000 21.631 21.631 --------------------------------------------------- Total weighted score: 28.686 protocols.moves.TrialCounter: ClassicFragmentM trials= 2139; accepts= 0.6209; energy_drop/trial= -0.04161 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.583 9.583 pair 1.000 -11.821 -11.821 atom_pair_constraint 1.000 33.153 33.153 env 1.000 10.157 10.157 hs_pair 1.000 2.195 2.195 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 50.817 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0755; energy_drop/trial= -0.00162 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.751 9.751 cenpack 0.500 -1.521 -0.760 pair 1.000 -15.652 -15.652 atom_pair_constraint 1.000 39.059 39.059 env 1.000 -12.658 -12.658 cbeta 0.250 35.548 8.887 hs_pair 1.000 1.918 1.918 ss_pair 1.000 -3.733 -3.733 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 28.306 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0507; energy_drop/trial= 0.00327 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.012 10.012 cenpack 1.000 -1.436 -1.436 pair 1.000 -15.806 -15.806 atom_pair_constraint 1.000 38.164 38.164 env 1.000 -17.461 -17.461 cbeta 1.000 35.255 35.255 rg 3.000 14.265 42.794 hs_pair 1.000 1.787 1.787 ss_pair 1.000 -2.507 -2.507 rsigma 1.000 -1.399 -1.399 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 90.896 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0650; energy_drop/trial= 0.00479 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0638; energy_drop/trial= 0.00351 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0060 in 238 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 61 1 61 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 40 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 220.184 22.018 atom_pair_constraint 1.000 23.491 23.491 --------------------------------------------------- Total weighted score: 45.509 protocols.moves.TrialCounter: ClassicFragmentM trials= 2040; accepts= 0.6000; energy_drop/trial= -0.06317 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.535 6.535 pair 1.000 -13.939 -13.939 atom_pair_constraint 1.000 47.644 47.644 env 1.000 9.647 9.647 hs_pair 1.000 5.251 5.251 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 62.689 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1325; energy_drop/trial= -0.00358 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.531 7.531 cenpack 0.500 8.630 4.315 pair 1.000 -13.879 -13.879 atom_pair_constraint 1.000 101.958 101.958 env 1.000 -2.164 -2.164 cbeta 0.250 34.238 8.559 hs_pair 1.000 6.127 6.127 ss_pair 1.000 -3.846 -3.846 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 109.833 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0785; energy_drop/trial= -0.00783 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.837 10.837 cenpack 1.000 -0.554 -0.554 pair 1.000 -12.843 -12.843 atom_pair_constraint 1.000 98.488 98.488 env 1.000 -3.278 -3.278 cbeta 1.000 33.489 33.489 rg 3.000 13.337 40.010 hs_pair 1.000 5.455 5.455 ss_pair 1.000 -1.915 -1.915 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 170.921 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0935; energy_drop/trial= 0.00005 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0859; energy_drop/trial= 0.00298 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0061 in 198 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 62 1 62 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 99 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 86.881 8.688 atom_pair_constraint 1.000 31.954 31.954 --------------------------------------------------- Total weighted score: 40.642 protocols.moves.TrialCounter: ClassicFragmentM trials= 2099; accepts= 0.6117; energy_drop/trial= -0.04881 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.209 4.209 pair 1.000 -0.295 -0.295 atom_pair_constraint 1.000 22.417 22.417 env 1.000 -6.574 -6.574 hs_pair 1.000 4.322 4.322 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 31.630 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1000; energy_drop/trial= -0.01132 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.777 5.777 cenpack 0.500 11.197 5.598 pair 1.000 -3.733 -3.733 atom_pair_constraint 1.000 36.113 36.113 env 1.000 -13.215 -13.215 cbeta 0.250 32.891 8.223 hs_pair 1.000 5.266 5.266 ss_pair 1.000 -0.575 -0.575 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 44.686 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0556; energy_drop/trial= 0.00568 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.05176e-07 Deriv= -8.36931 Finite Diff= 5.70255 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.2437e-06 Deriv= -37.631 Finite Diff= 30.8508 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#8 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -39.105 Finite Diff= 8.60006 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.22004e-06 Deriv= -39.105 Finite Diff= 8.60036 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.675 5.675 cenpack 1.000 -2.742 -2.742 pair 1.000 -8.284 -8.284 atom_pair_constraint 1.000 37.397 37.397 env 1.000 -22.674 -22.674 cbeta 1.000 32.391 32.391 rg 3.000 12.796 38.388 hs_pair 1.000 5.563 5.563 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 86.946 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0575; energy_drop/trial= 0.00316 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0715; energy_drop/trial= 0.00846 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0062 in 182 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 63 1 63 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 163 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 246.733 24.673 atom_pair_constraint 1.000 39.227 39.227 --------------------------------------------------- Total weighted score: 63.900 protocols.moves.TrialCounter: ClassicFragmentM trials= 2163; accepts= 0.6121; energy_drop/trial= -0.03154 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 15.202 15.202 pair 1.000 -5.906 -5.906 atom_pair_constraint 1.000 50.247 50.247 env 1.000 2.050 2.050 hs_pair 1.000 1.096 1.096 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 70.239 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1020; energy_drop/trial= 0.00129 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 29 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -25.4263 Finite Diff= 3.42764 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.02702 Finite Diff= 1.38417 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.02702 Finite Diff= 1.38417 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.02702 Finite Diff= 1.38417 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.964 7.964 cenpack 0.500 5.449 2.724 pair 1.000 -6.360 -6.360 atom_pair_constraint 1.000 21.322 21.322 env 1.000 -17.781 -17.781 cbeta 0.250 37.107 9.277 hs_pair 1.000 5.475 5.475 ss_pair 1.000 -1.346 -1.346 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 22.507 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0470; energy_drop/trial= 0.00131 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.358 6.358 cenpack 1.000 1.859 1.859 pair 1.000 -8.159 -8.159 atom_pair_constraint 1.000 21.161 21.161 env 1.000 -22.949 -22.949 cbeta 1.000 36.073 36.073 rg 3.000 14.070 42.210 hs_pair 1.000 5.698 5.698 ss_pair 1.000 -0.733 -0.733 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 82.749 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0998; energy_drop/trial= 0.00643 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0695; energy_drop/trial= 0.00976 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0063 in 161 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 64 1 64 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 123 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 96.450 9.645 atom_pair_constraint 1.000 58.278 58.278 --------------------------------------------------- Total weighted score: 67.923 protocols.moves.TrialCounter: ClassicFragmentM trials= 2123; accepts= 0.6420; energy_drop/trial= -0.03072 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.891 4.891 pair 1.000 5.290 5.290 atom_pair_constraint 1.000 54.008 54.008 env 1.000 -5.360 -5.360 hs_pair 1.000 1.401 1.401 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 67.780 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1000; energy_drop/trial= -0.00868 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -5.53714 Finite Diff= 2.30059 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -5.53714 Finite Diff= 2.30059 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -5.53714 Finite Diff= 2.30059 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.768 11.768 cenpack 0.500 5.783 2.891 pair 1.000 -3.836 -3.836 atom_pair_constraint 1.000 59.918 59.918 env 1.000 -13.944 -13.944 cbeta 0.250 36.112 9.028 hs_pair 1.000 0.324 0.324 ss_pair 1.000 -0.866 -0.866 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 66.516 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0330; energy_drop/trial= 0.00580 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.19266 Finite Diff= 0.539777 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.26978 Finite Diff= -0.0891745 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.996 11.996 cenpack 1.000 4.628 4.628 pair 1.000 -6.046 -6.046 atom_pair_constraint 1.000 59.491 59.491 env 1.000 -13.569 -13.569 cbeta 1.000 35.221 35.221 rg 3.000 13.920 41.760 hs_pair 1.000 0.612 0.612 ss_pair 1.000 0.360 0.360 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 135.684 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0585; energy_drop/trial= 0.00337 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0630; energy_drop/trial= 0.00456 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0064 in 185 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 65 1 65 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 57 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 141.559 14.156 atom_pair_constraint 1.000 42.606 42.606 --------------------------------------------------- Total weighted score: 56.762 protocols.moves.TrialCounter: ClassicFragmentM trials= 2057; accepts= 0.6028; energy_drop/trial= -0.04363 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 16.042 16.042 pair 1.000 -5.655 -5.655 atom_pair_constraint 1.000 30.623 30.623 env 1.000 -6.820 -6.820 hs_pair 1.000 4.207 4.207 ss_pair 0.300 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 42.173 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0780; energy_drop/trial= -0.00435 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.998 12.998 cenpack 0.500 -3.142 -1.571 pair 1.000 -4.459 -4.459 atom_pair_constraint 1.000 35.959 35.959 env 1.000 -12.033 -12.033 cbeta 0.250 35.980 8.995 hs_pair 1.000 5.178 5.178 ss_pair 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 48.842 protocols.moves.TrialCounter: ClassicFragmentM trials= 16009; accepts= 0.0558; energy_drop/trial= -0.02120 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 14.184 14.184 cenpack 1.000 -2.549 -2.549 pair 1.000 -5.858 -5.858 atom_pair_constraint 1.000 30.992 30.992 env 1.000 -13.752 -13.752 cbeta 1.000 36.142 36.142 rg 3.000 13.386 40.157 hs_pair 1.000 4.503 4.503 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 107.595 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0813; energy_drop/trial= 0.00379 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0580; energy_drop/trial= 0.00284 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0065 in 106 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 66 1 66 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 53 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 376.332 37.633 atom_pair_constraint 1.000 10.511 10.511 --------------------------------------------------- Total weighted score: 48.145 protocols.moves.TrialCounter: ClassicFragmentM trials= 2053; accepts= 0.6303; energy_drop/trial= -0.05671 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 14.158 14.158 pair 1.000 -2.029 -2.029 atom_pair_constraint 1.000 31.942 31.942 env 1.000 -12.943 -12.943 hs_pair 1.000 2.343 2.343 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 41.021 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0730; energy_drop/trial= -0.01453 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -6.91699 Finite Diff= 2.32293 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 14.962 14.962 cenpack 0.500 8.757 4.379 pair 1.000 -2.612 -2.612 atom_pair_constraint 1.000 73.036 73.036 env 1.000 -14.721 -14.721 cbeta 0.250 33.787 8.447 hs_pair 1.000 4.652 4.652 ss_pair 1.000 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 95.693 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0494; energy_drop/trial= 0.00626 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -99.4161 Finite Diff= 1.83204e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.22529e-06 Deriv= -38.7705 Finite Diff= 142580 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 13.038 13.038 cenpack 1.000 1.737 1.737 pair 1.000 -1.505 -1.505 atom_pair_constraint 1.000 54.946 54.946 env 1.000 -18.178 -18.178 cbeta 1.000 32.815 32.815 rg 3.000 13.433 40.300 hs_pair 1.000 3.848 3.848 ss_pair 1.000 -1.924 -1.924 rsigma 1.000 -1.480 -1.480 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 124.828 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1092; energy_drop/trial= 0.00478 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0834; energy_drop/trial= -0.00150 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 66 75 O CA 2.39497 2.25072 protocols.abinitio.AbrelaxApplication: Finished _0066 in 147 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 67 1 67 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 27 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 205.678 20.568 atom_pair_constraint 1.000 30.713 30.713 --------------------------------------------------- Total weighted score: 51.280 protocols.moves.TrialCounter: ClassicFragmentM trials= 2027; accepts= 0.6098; energy_drop/trial= -0.04704 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.489 8.489 pair 1.000 -1.160 -1.160 atom_pair_constraint 1.000 39.370 39.370 env 1.000 -12.083 -12.083 hs_pair 1.000 3.711 3.711 ss_pair 0.300 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 39.559 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0655; energy_drop/trial= -0.01038 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.068 5.068 cenpack 0.500 1.130 0.565 pair 1.000 -12.695 -12.695 atom_pair_constraint 1.000 32.541 32.541 env 1.000 -18.304 -18.304 cbeta 0.250 34.800 8.700 hs_pair 1.000 4.589 4.589 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 21.696 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0645; energy_drop/trial= -0.03603 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -8.69552 Finite Diff= 7.20042 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -8.66246 Finite Diff= 0.596428 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.158 6.158 cenpack 1.000 -5.935 -5.935 pair 1.000 -11.707 -11.707 atom_pair_constraint 1.000 30.717 30.717 env 1.000 -16.329 -16.329 cbeta 1.000 35.459 35.459 rg 3.000 13.020 39.059 hs_pair 1.000 3.982 3.982 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 82.635 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1345; energy_drop/trial= 0.00469 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1260; energy_drop/trial= 0.00550 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0067 in 184 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 68 1 68 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 59 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 246.334 24.633 atom_pair_constraint 1.000 23.616 23.616 --------------------------------------------------- Total weighted score: 48.249 protocols.moves.TrialCounter: ClassicFragmentM trials= 2059; accepts= 0.6110; energy_drop/trial= -0.04638 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.472 7.472 pair 1.000 -8.066 -8.066 atom_pair_constraint 1.000 50.522 50.522 env 1.000 -2.905 -2.905 hs_pair 1.000 4.089 4.089 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 58.662 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0660; energy_drop/trial= -0.00671 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.527 6.527 cenpack 0.500 6.350 3.175 pair 1.000 -9.634 -9.634 atom_pair_constraint 1.000 46.835 46.835 env 1.000 -19.287 -19.287 cbeta 0.250 34.861 8.715 hs_pair 1.000 3.428 3.428 ss_pair 1.000 -1.723 -1.723 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 39.268 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0429; energy_drop/trial= 0.00284 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -43.1183 Finite Diff= 2.83451e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.26224e-06 Deriv= -36.534 Finite Diff= 21369.1 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#15 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -2387.71 Finite Diff= 3.45685e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.26132e-06 Deriv= -36.5875 Finite Diff= 261351 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.128 7.128 cenpack 1.000 -2.381 -2.381 pair 1.000 -13.983 -13.983 atom_pair_constraint 1.000 53.502 53.502 env 1.000 -25.686 -25.686 cbeta 1.000 33.633 33.633 rg 3.000 13.532 40.595 hs_pair 1.000 4.528 4.528 ss_pair 1.000 -0.878 -0.878 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 97.689 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0813; energy_drop/trial= 0.00037 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0805; energy_drop/trial= 0.00721 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0068 in 116 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 69 1 69 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 602 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 144.958 14.496 atom_pair_constraint 1.000 26.192 26.192 --------------------------------------------------- Total weighted score: 40.688 protocols.moves.TrialCounter: ClassicFragmentM trials= 2602; accepts= 0.6476; energy_drop/trial= -0.04101 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 18.451 18.451 pair 1.000 -15.589 -15.589 atom_pair_constraint 1.000 35.351 35.351 env 1.000 6.582 6.582 hs_pair 1.000 1.348 1.348 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 53.694 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0690; energy_drop/trial= -0.02360 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.7415 Finite Diff= 11.4173 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.7415 Finite Diff= 14.1887 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -5.12351 Finite Diff= 17.0988 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -5.12351 Finite Diff= 17.0988 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.67978 Finite Diff= 23.0742 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 13.065 13.065 cenpack 0.500 12.291 6.146 pair 1.000 -3.884 -3.884 atom_pair_constraint 1.000 23.511 23.511 env 1.000 -23.093 -23.093 cbeta 0.250 35.072 8.768 hs_pair 1.000 4.165 4.165 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 29.909 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0415; energy_drop/trial= 0.00167 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -10.898 Finite Diff= 23.9162 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -76.6727 Finite Diff= 7.94329 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 2.24178e-06 Deriv= -11.5823 Finite Diff= 13.443 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 15.828 15.828 cenpack 1.000 2.240 2.240 pair 1.000 -5.131 -5.131 atom_pair_constraint 1.000 25.799 25.799 env 1.000 -31.133 -31.133 cbeta 1.000 34.023 34.023 rg 3.000 13.529 40.588 hs_pair 1.000 3.260 3.260 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 86.706 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0907; energy_drop/trial= 0.00142 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0875; energy_drop/trial= 0.00533 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 10 13 CEN CEN 3.16111 4.90774 protocols.abinitio.AbrelaxApplication: Finished _0069 in 76 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 70 1 70 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 421 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 214.422 21.442 atom_pair_constraint 1.000 25.367 25.367 --------------------------------------------------- Total weighted score: 46.810 protocols.moves.TrialCounter: ClassicFragmentM trials= 2421; accepts= 0.6192; energy_drop/trial= -0.04187 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.050 9.050 pair 1.000 -7.795 -7.795 atom_pair_constraint 1.000 7.863 7.863 env 1.000 -6.557 -6.557 hs_pair 1.000 1.055 1.055 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 11.167 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1160; energy_drop/trial= -0.00200 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.75732 Finite Diff= 4.85275 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.48585 Finite Diff= 0.00604643 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.567 7.567 cenpack 0.500 5.851 2.925 pair 1.000 -14.938 -14.938 atom_pair_constraint 1.000 14.586 14.586 env 1.000 -18.247 -18.247 cbeta 0.250 34.488 8.622 hs_pair 1.000 3.356 3.356 ss_pair 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 7.648 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0585; energy_drop/trial= 0.00578 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.894 7.894 cenpack 1.000 4.132 4.132 pair 1.000 -15.610 -15.610 atom_pair_constraint 1.000 14.223 14.223 env 1.000 -18.107 -18.107 cbeta 1.000 34.741 34.741 rg 3.000 14.323 42.970 hs_pair 1.000 3.499 3.499 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 77.518 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0900; energy_drop/trial= 0.00994 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0897; energy_drop/trial= 0.00386 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0070 in 61 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 71 1 71 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 50 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 185.633 18.563 atom_pair_constraint 1.000 22.767 22.767 --------------------------------------------------- Total weighted score: 41.330 protocols.moves.TrialCounter: ClassicFragmentM trials= 2050; accepts= 0.6161; energy_drop/trial= -0.04376 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 89.869 89.869 pair 1.000 -9.112 -9.112 atom_pair_constraint 1.000 24.074 24.074 env 1.000 -0.162 -0.162 hs_pair 1.000 1.887 1.887 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 111.562 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0875; energy_drop/trial= 0.00007 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -8.51539 Finite Diff= 1.41765e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 78.840 78.840 cenpack 0.500 1.378 0.689 pair 1.000 -0.148 -0.148 atom_pair_constraint 1.000 65.092 65.092 env 1.000 -20.495 -20.495 cbeta 0.250 34.865 8.716 hs_pair 1.000 4.460 4.460 ss_pair 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 138.648 protocols.moves.TrialCounter: ClassicFragmentM trials= 18891; accepts= 0.0497; energy_drop/trial= 0.00272 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 80.129 80.129 cenpack 1.000 1.160 1.160 pair 1.000 -5.844 -5.844 atom_pair_constraint 1.000 58.407 58.407 env 1.000 -14.607 -14.607 cbeta 1.000 34.778 34.778 rg 3.000 13.436 40.308 hs_pair 1.000 2.061 2.061 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 197.886 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0808; energy_drop/trial= 0.00165 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0752; energy_drop/trial= 0.00554 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 65 69 C N 3.12841 2.0895 protocols.metrics.ClashCountCalculator: BUMP: 65 70 CB C 2.00616 4.82621 protocols.metrics.ClashCountCalculator: BUMP: 65 70 CB O 2.72761 1.84924 protocols.metrics.ClashCountCalculator: BB BUMP: 66 68 N C 3.19522 2.03195 protocols.metrics.ClashCountCalculator: BB BUMP: 66 68 CA N 2.08276 1.91612 protocols.metrics.ClashCountCalculator: BB BUMP: 66 68 CA CA 5.28161 0.553998 protocols.metrics.ClashCountCalculator: BB BUMP: 66 68 CA C 2.98679 1.1892 protocols.metrics.ClashCountCalculator: BUMP: 66 68 CA CB 2.63872 4.11242 protocols.metrics.ClashCountCalculator: BB BUMP: 66 68 C C 2.58613 2.16399 protocols.metrics.ClashCountCalculator: BUMP: 66 68 CB CA 5.17777 1.83407 protocols.metrics.ClashCountCalculator: BUMP: 66 68 CB C 3.63412 3.11331 protocols.metrics.ClashCountCalculator: BUMP: 66 68 CB CB 6.37565 0.882017 protocols.metrics.ClashCountCalculator: BUMP: 66 68 CEN CA 2.21966 3.53815 protocols.metrics.ClashCountCalculator: BUMP: 66 68 CEN CB 4.3118 1.19752 protocols.metrics.ClashCountCalculator: BB BUMP: 66 69 C N 2.68721 2.4861 protocols.abinitio.AbrelaxApplication: Finished _0071 in 62 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 72 1 72 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 703 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 55.134 5.513 atom_pair_constraint 1.000 11.626 11.626 --------------------------------------------------- Total weighted score: 17.139 protocols.moves.TrialCounter: ClassicFragmentM trials= 2703; accepts= 0.6504; energy_drop/trial= -0.00901 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.958 4.958 pair 1.000 -13.741 -13.741 atom_pair_constraint 1.000 8.230 8.230 env 1.000 -17.094 -17.094 hs_pair 1.000 2.891 2.891 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: -7.205 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1150; energy_drop/trial= -0.00894 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.11161 Finite Diff= 6.29423 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.11161 Finite Diff= 6.29423 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 1.761 1.761 cenpack 0.500 3.115 1.558 pair 1.000 -6.388 -6.388 atom_pair_constraint 1.000 3.806 3.806 env 1.000 -26.004 -26.004 cbeta 0.250 35.259 8.815 hs_pair 1.000 2.939 2.939 ss_pair 1.000 -5.378 -5.378 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: -17.660 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0335; energy_drop/trial= -0.00449 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.23225 Finite Diff= 4.6557 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 1.961 1.961 cenpack 1.000 -3.877 -3.877 pair 1.000 -7.025 -7.025 atom_pair_constraint 1.000 3.559 3.559 env 1.000 -27.795 -27.795 cbeta 1.000 33.725 33.725 rg 3.000 13.422 40.266 hs_pair 1.000 3.184 3.184 ss_pair 1.000 -2.844 -2.844 rsigma 1.000 -0.576 -0.576 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 41.811 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0607; energy_drop/trial= 0.00016 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0573; energy_drop/trial= 0.00343 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0072 in 65 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 73 1 73 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 34 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 167.398 16.740 atom_pair_constraint 1.000 24.183 24.183 --------------------------------------------------- Total weighted score: 40.922 protocols.moves.TrialCounter: ClassicFragmentM trials= 2034; accepts= 0.6303; energy_drop/trial= -0.09275 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.808 12.808 pair 1.000 -8.446 -8.446 atom_pair_constraint 1.000 39.745 39.745 env 1.000 0.105 0.105 hs_pair 1.000 2.214 2.214 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 53.978 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1540; energy_drop/trial= -0.00280 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -7.97 Finite Diff= 19.814 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -7.96562 Finite Diff= 21.8573 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.073 7.073 cenpack 0.500 2.386 1.193 pair 1.000 -7.048 -7.048 atom_pair_constraint 1.000 52.812 52.812 env 1.000 -22.855 -22.855 cbeta 0.250 35.536 8.884 hs_pair 1.000 3.505 3.505 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 44.795 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0464; energy_drop/trial= -0.00261 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.061 8.061 cenpack 1.000 -7.390 -7.390 pair 1.000 -14.462 -14.462 atom_pair_constraint 1.000 53.388 53.388 env 1.000 -26.930 -26.930 cbeta 1.000 35.402 35.402 rg 3.000 13.573 40.718 hs_pair 1.000 2.001 2.001 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 92.021 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0640; energy_drop/trial= -0.00161 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0675; energy_drop/trial= 0.00414 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0073 in 70 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 74 1 74 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 171 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 93.603 9.360 atom_pair_constraint 1.000 51.792 51.792 --------------------------------------------------- Total weighted score: 61.152 protocols.moves.TrialCounter: ClassicFragmentM trials= 2171; accepts= 0.6389; energy_drop/trial= -0.03689 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.034 10.034 pair 1.000 -2.150 -2.150 atom_pair_constraint 1.000 42.608 42.608 env 1.000 -14.809 -14.809 hs_pair 1.000 0.843 0.843 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 44.076 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0610; energy_drop/trial= -0.01102 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.648 7.648 cenpack 0.500 7.499 3.750 pair 1.000 -5.143 -5.143 atom_pair_constraint 1.000 25.333 25.333 env 1.000 -14.578 -14.578 cbeta 0.250 34.151 8.538 hs_pair 1.000 1.832 1.832 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 28.611 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0635; energy_drop/trial= 0.00155 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.175 10.175 cenpack 1.000 -1.441 -1.441 pair 1.000 -3.544 -3.544 atom_pair_constraint 1.000 26.651 26.651 env 1.000 -17.919 -17.919 cbeta 1.000 33.407 33.407 rg 3.000 13.839 41.517 hs_pair 1.000 3.629 3.629 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 93.707 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1202; energy_drop/trial= 0.00224 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1085; energy_drop/trial= 0.00108 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0074 in 56 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 75 1 75 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 40 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 112.774 11.277 atom_pair_constraint 1.000 10.745 10.745 --------------------------------------------------- Total weighted score: 22.022 protocols.moves.TrialCounter: ClassicFragmentM trials= 2040; accepts= 0.5941; energy_drop/trial= -0.00960 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 18.024 18.024 pair 1.000 -6.992 -6.992 atom_pair_constraint 1.000 50.516 50.516 env 1.000 -2.223 -2.223 hs_pair 1.000 3.128 3.128 ss_pair 0.300 0.000 0.000 sheet 1.000 11.327 11.327 --------------------------------------------------- Total weighted score: 73.779 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1010; energy_drop/trial= -0.00891 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.66074 Finite Diff= 2.81377 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.141 11.141 cenpack 0.500 4.256 2.128 pair 1.000 -12.836 -12.836 atom_pair_constraint 1.000 25.084 25.084 env 1.000 -18.554 -18.554 cbeta 0.250 35.098 8.775 hs_pair 1.000 3.700 3.700 ss_pair 1.000 -1.060 -1.060 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 23.386 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0570; energy_drop/trial= 0.00160 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.181 10.181 cenpack 1.000 -7.641 -7.641 pair 1.000 -19.909 -19.909 atom_pair_constraint 1.000 28.175 28.175 env 1.000 -18.053 -18.053 cbeta 1.000 33.590 33.590 rg 3.000 14.438 43.315 hs_pair 1.000 3.443 3.443 ss_pair 1.000 0.315 0.315 rsigma 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 78.422 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0558; energy_drop/trial= 0.00081 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0663; energy_drop/trial= 0.00425 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0075 in 66 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 76 1 76 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 289 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 18.276 1.828 atom_pair_constraint 1.000 9.185 9.185 --------------------------------------------------- Total weighted score: 11.012 protocols.moves.TrialCounter: ClassicFragmentM trials= 2289; accepts= 0.5981; energy_drop/trial= -0.03532 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.010 7.010 pair 1.000 -8.540 -8.540 atom_pair_constraint 1.000 4.048 4.048 env 1.000 -2.826 -2.826 hs_pair 1.000 3.752 3.752 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 10.996 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0960; energy_drop/trial= 0.00347 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -13.1274 Finite Diff= 2.71888e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.3617e-06 Deriv= -31.392 Finite Diff= 19013.6 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -30.3968 Finite Diff= 2.71873e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.38381e-06 Deriv= -30.3968 Finite Diff= 18704.7 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -30.3968 Finite Diff= 679707 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.38381e-06 Deriv= -30.3968 Finite Diff= 18706 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -30.3968 Finite Diff= 679707 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.38381e-06 Deriv= -30.3968 Finite Diff= 18706 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -30.3968 Finite Diff= 679707 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.38381e-06 Deriv= -30.3968 Finite Diff= 18706 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.757 3.757 cenpack 0.500 4.828 2.414 pair 1.000 -8.417 -8.417 atom_pair_constraint 1.000 18.051 18.051 env 1.000 -12.165 -12.165 cbeta 0.250 33.355 8.339 hs_pair 1.000 5.539 5.539 ss_pair 1.000 -4.089 -4.089 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 14.659 protocols.moves.TrialCounter: ClassicFragmentM trials= 12177; accepts= 0.0477; energy_drop/trial= 0.00452 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -36.2681 Finite Diff= 1.35944e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.26686e-06 Deriv= -36.2681 Finite Diff= 40896.4 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -42.5599 Finite Diff= 9.42129 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.16947e-06 Deriv= -42.5599 Finite Diff= 9.42164 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -42.5599 Finite Diff= 9.42129 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.16947e-06 Deriv= -42.5599 Finite Diff= 9.42164 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.314 7.314 cenpack 1.000 -0.571 -0.571 pair 1.000 -13.798 -13.798 atom_pair_constraint 1.000 19.692 19.692 env 1.000 -10.140 -10.140 cbeta 1.000 35.232 35.232 rg 3.000 13.627 40.880 hs_pair 1.000 5.431 5.431 ss_pair 1.000 -1.689 -1.689 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 83.583 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0788; energy_drop/trial= 0.00441 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0854; energy_drop/trial= 0.00394 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0076 in 56 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 77 1 77 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 241 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 195.124 19.512 atom_pair_constraint 1.000 8.866 8.866 --------------------------------------------------- Total weighted score: 28.378 protocols.moves.TrialCounter: ClassicFragmentM trials= 2241; accepts= 0.6265; energy_drop/trial= -0.02376 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 51.953 51.953 pair 1.000 -8.917 -8.917 atom_pair_constraint 1.000 15.351 15.351 env 1.000 -8.998 -8.998 hs_pair 1.000 4.451 4.451 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 61.392 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1005; energy_drop/trial= 0.00459 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -30.9843 Finite Diff= 1.03061e+07 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -19.1583 Finite Diff= 19.9135 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -7.0091 Finite Diff= 1.19064 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 33.127 33.127 cenpack 0.500 5.530 2.765 pair 1.000 -0.285 -0.285 atom_pair_constraint 1.000 53.623 53.623 env 1.000 -24.457 -24.457 cbeta 0.250 32.983 8.246 hs_pair 1.000 7.875 7.875 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 82.126 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0433; energy_drop/trial= -0.00643 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 33.760 33.760 cenpack 1.000 0.388 0.388 pair 1.000 -6.436 -6.436 atom_pair_constraint 1.000 52.814 52.814 env 1.000 -22.915 -22.915 cbeta 1.000 34.167 34.167 rg 3.000 13.346 40.038 hs_pair 1.000 7.408 7.408 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 140.455 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0615; energy_drop/trial= 0.00243 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0707; energy_drop/trial= 0.00477 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 63 76 CA O 3.27124 1.49266 protocols.abinitio.AbrelaxApplication: Finished _0077 in 65 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 78 1 78 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 391 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 176.489 17.649 atom_pair_constraint 1.000 19.568 19.568 --------------------------------------------------- Total weighted score: 37.217 protocols.moves.TrialCounter: ClassicFragmentM trials= 2391; accepts= 0.6420; energy_drop/trial= -0.03448 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 42.823 42.823 pair 1.000 -6.629 -6.629 atom_pair_constraint 1.000 13.126 13.126 env 1.000 4.265 4.265 hs_pair 1.000 4.395 4.395 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 65.531 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1235; energy_drop/trial= -0.00501 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 13.232 13.232 cenpack 0.500 10.086 5.043 pair 1.000 -4.057 -4.057 atom_pair_constraint 1.000 65.677 65.677 env 1.000 -6.512 -6.512 cbeta 0.250 33.375 8.344 hs_pair 1.000 5.451 5.451 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 88.410 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0740; energy_drop/trial= 0.00501 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -13.7769 Finite Diff= 3.4217 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 2.05548e-06 Deriv= -13.7769 Finite Diff= 3.4218 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -13.7769 Finite Diff= 3.4217 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 2.05548e-06 Deriv= -13.7769 Finite Diff= 3.4218 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 13.284 13.284 cenpack 1.000 -4.050 -4.050 pair 1.000 -2.659 -2.659 atom_pair_constraint 1.000 71.011 71.011 env 1.000 -14.663 -14.663 cbeta 1.000 33.030 33.030 rg 3.000 12.771 38.312 hs_pair 1.000 3.897 3.897 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 139.395 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0757; energy_drop/trial= -0.00422 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0641; energy_drop/trial= 0.00494 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0078 in 76 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 79 1 79 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 82 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 116.720 11.672 atom_pair_constraint 1.000 55.453 55.453 --------------------------------------------------- Total weighted score: 67.125 protocols.moves.TrialCounter: ClassicFragmentM trials= 2082; accepts= 0.6037; energy_drop/trial= -0.04527 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 2.835 2.835 pair 1.000 1.492 1.492 atom_pair_constraint 1.000 30.347 30.347 env 1.000 -4.162 -4.162 hs_pair 1.000 2.862 2.862 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 38.380 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1135; energy_drop/trial= -0.00630 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.704 7.704 cenpack 0.500 3.046 1.523 pair 1.000 5.387 5.387 atom_pair_constraint 1.000 51.097 51.097 env 1.000 -20.840 -20.840 cbeta 0.250 31.782 7.946 hs_pair 1.000 3.197 3.197 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 57.246 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0539; energy_drop/trial= 0.00456 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.067 9.067 cenpack 1.000 3.765 3.765 pair 1.000 2.833 2.833 atom_pair_constraint 1.000 49.380 49.380 env 1.000 -21.741 -21.741 cbeta 1.000 32.179 32.179 rg 3.000 13.954 41.863 hs_pair 1.000 3.583 3.583 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 122.163 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1158; energy_drop/trial= 0.00104 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0954; energy_drop/trial= 0.00372 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0079 in 85 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 80 1 80 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 98 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 136.324 13.632 atom_pair_constraint 1.000 33.455 33.455 --------------------------------------------------- Total weighted score: 47.088 protocols.moves.TrialCounter: ClassicFragmentM trials= 2098; accepts= 0.6120; energy_drop/trial= -0.04608 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.784 9.784 pair 1.000 -8.749 -8.749 atom_pair_constraint 1.000 34.563 34.563 env 1.000 0.050 0.050 hs_pair 1.000 0.585 0.585 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 43.784 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0545; energy_drop/trial= -0.00878 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.72529e-09 Deriv= -11.4488 Finite Diff= 7.66974e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 5.64785e-07 Deriv= -182.479 Finite Diff= 505779 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#28 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.577 12.577 cenpack 0.500 6.776 3.388 pair 1.000 -11.405 -11.405 atom_pair_constraint 1.000 35.607 35.607 env 1.000 -13.062 -13.062 cbeta 0.250 33.681 8.420 hs_pair 1.000 1.649 1.649 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 38.406 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0495; energy_drop/trial= -0.00195 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 20.210 20.210 cenpack 1.000 -2.742 -2.742 pair 1.000 -9.049 -9.049 atom_pair_constraint 1.000 37.019 37.019 env 1.000 -16.140 -16.140 cbeta 1.000 33.313 33.313 rg 3.000 13.890 41.671 hs_pair 1.000 1.025 1.025 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 106.539 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1135; energy_drop/trial= 0.00266 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0970; energy_drop/trial= 0.00340 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 41 69 CEN C 2.33372 4.14183 protocols.metrics.ClashCountCalculator: BUMP: 41 69 CEN O 2.76939 2.09231 protocols.metrics.ClashCountCalculator: BUMP: 64 73 CEN N 4.29196 2.21907 protocols.abinitio.AbrelaxApplication: Finished _0080 in 64 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 81 1 81 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 99 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 155.201 15.520 atom_pair_constraint 1.000 32.608 32.608 --------------------------------------------------- Total weighted score: 48.128 protocols.moves.TrialCounter: ClassicFragmentM trials= 2099; accepts= 0.6198; energy_drop/trial= -0.05610 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.693 7.693 pair 1.000 -1.672 -1.672 atom_pair_constraint 1.000 44.779 44.779 env 1.000 -8.295 -8.295 hs_pair 1.000 2.310 2.310 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 52.367 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0895; energy_drop/trial= 0.00263 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.390 4.390 cenpack 0.500 11.540 5.770 pair 1.000 -7.689 -7.689 atom_pair_constraint 1.000 29.686 29.686 env 1.000 -13.836 -13.836 cbeta 0.250 33.679 8.420 hs_pair 1.000 5.579 5.579 ss_pair 1.000 -1.837 -1.837 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 31.714 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0408; energy_drop/trial= 0.00112 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.009 4.009 cenpack 1.000 -1.169 -1.169 pair 1.000 -7.904 -7.904 atom_pair_constraint 1.000 43.933 43.933 env 1.000 -23.388 -23.388 cbeta 1.000 34.756 34.756 rg 3.000 13.056 39.169 hs_pair 1.000 5.618 5.618 ss_pair 1.000 -1.224 -1.224 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 95.031 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0653; energy_drop/trial= 0.00187 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0698; energy_drop/trial= 0.00145 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0081 in 76 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 82 1 82 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 180 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 117.240 11.724 atom_pair_constraint 1.000 13.658 13.658 --------------------------------------------------- Total weighted score: 25.382 protocols.moves.TrialCounter: ClassicFragmentM trials= 2180; accepts= 0.6018; energy_drop/trial= -0.02619 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.499 8.499 pair 1.000 -6.263 -6.263 atom_pair_constraint 1.000 22.336 22.336 env 1.000 -12.676 -12.676 hs_pair 1.000 6.440 6.440 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 25.887 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0840; energy_drop/trial= -0.01355 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 18 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 18 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 13.892 13.892 cenpack 0.500 -8.254 -4.127 pair 1.000 -1.344 -1.344 atom_pair_constraint 1.000 71.010 71.010 env 1.000 -17.973 -17.973 cbeta 0.250 33.724 8.431 hs_pair 1.000 3.727 3.727 ss_pair 1.000 -1.521 -1.521 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 73.326 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0316; energy_drop/trial= 0.00169 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 14.372 14.372 cenpack 1.000 -12.556 -12.556 pair 1.000 -6.623 -6.623 atom_pair_constraint 1.000 69.685 69.685 env 1.000 -23.421 -23.421 cbeta 1.000 34.346 34.346 rg 3.000 12.719 38.157 hs_pair 1.000 3.698 3.698 ss_pair 1.000 -0.221 -0.221 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 118.669 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0380; energy_drop/trial= 0.00073 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0480; energy_drop/trial= -0.00075 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 66 75 O CB 2.00893 2.52132 protocols.abinitio.AbrelaxApplication: Finished _0082 in 69 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 83 1 83 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 323 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 195.629 19.563 atom_pair_constraint 1.000 15.351 15.351 --------------------------------------------------- Total weighted score: 34.914 protocols.moves.TrialCounter: ClassicFragmentM trials= 2323; accepts= 0.6479; energy_drop/trial= -0.02204 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 45.170 45.170 pair 1.000 2.219 2.219 atom_pair_constraint 1.000 9.801 9.801 env 1.000 -27.238 -27.238 hs_pair 1.000 6.281 6.281 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 43.785 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0630; energy_drop/trial= 0.00469 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 43.819 43.819 cenpack 0.500 3.177 1.588 pair 1.000 -2.369 -2.369 atom_pair_constraint 1.000 40.915 40.915 env 1.000 -18.279 -18.279 cbeta 0.250 34.494 8.623 hs_pair 1.000 5.699 5.699 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 81.229 protocols.moves.TrialCounter: ClassicFragmentM trials= 11478; accepts= 0.0473; energy_drop/trial= 0.00501 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 43.780 43.780 cenpack 1.000 3.676 3.676 pair 1.000 0.766 0.766 atom_pair_constraint 1.000 39.683 39.683 env 1.000 -22.603 -22.603 cbeta 1.000 33.510 33.510 rg 3.000 12.820 38.461 hs_pair 1.000 6.520 6.520 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 145.025 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0800; energy_drop/trial= 0.00980 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0983; energy_drop/trial= 0.00530 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 65 73 C C 2.36434 2.37075 protocols.metrics.ClashCountCalculator: BB BUMP: 65 74 C N 5.75664 0.157755 protocols.metrics.ClashCountCalculator: BB BUMP: 65 74 C CA 2.07549 1.96825 protocols.metrics.ClashCountCalculator: BUMP: 65 74 C CB 2.05687 4.76401 protocols.metrics.ClashCountCalculator: BB BUMP: 66 73 N C 4.94996 0.69218 protocols.metrics.ClashCountCalculator: BB BUMP: 66 74 N N 2.62249 1.26493 protocols.abinitio.AbrelaxApplication: Finished _0083 in 55 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 84 1 84 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 138 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 272.997 27.300 atom_pair_constraint 1.000 37.757 37.757 --------------------------------------------------- Total weighted score: 65.057 protocols.moves.TrialCounter: ClassicFragmentM trials= 2138; accepts= 0.6235; energy_drop/trial= -0.05972 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.558 9.558 pair 1.000 -3.157 -3.157 atom_pair_constraint 1.000 31.352 31.352 env 1.000 -5.389 -5.389 hs_pair 1.000 1.152 1.152 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 41.067 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1035; energy_drop/trial= -0.00657 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 2.38419e-07 Deriv= -33.9852 Finite Diff= 92.2187 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.52391 Finite Diff= 1.56025 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.850 3.850 cenpack 0.500 6.729 3.364 pair 1.000 2.319 2.319 atom_pair_constraint 1.000 25.346 25.346 env 1.000 -13.807 -13.807 cbeta 0.250 35.842 8.961 hs_pair 1.000 1.963 1.963 ss_pair 1.000 -1.411 -1.411 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 31.817 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0697; energy_drop/trial= 0.00356 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -8.26926 Finite Diff= 2.07165 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.510 3.510 cenpack 1.000 0.301 0.301 pair 1.000 1.964 1.964 atom_pair_constraint 1.000 26.471 26.471 env 1.000 -5.580 -5.580 cbeta 1.000 35.764 35.764 rg 3.000 13.776 41.328 hs_pair 1.000 1.697 1.697 ss_pair 1.000 -0.799 -0.799 rsigma 1.000 -0.426 -0.426 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 105.463 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1212; energy_drop/trial= 0.00414 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1189; energy_drop/trial= 0.00399 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0084 in 79 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 85 1 85 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 76 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 80.328 8.033 atom_pair_constraint 1.000 5.888 5.888 --------------------------------------------------- Total weighted score: 13.921 protocols.moves.TrialCounter: ClassicFragmentM trials= 2076; accepts= 0.6127; energy_drop/trial= -0.03479 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 48.908 48.908 pair 1.000 -5.065 -5.065 atom_pair_constraint 1.000 15.943 15.943 env 1.000 -0.914 -0.914 hs_pair 1.000 6.258 6.258 ss_pair 0.300 0.000 0.000 sheet 1.000 11.327 11.327 --------------------------------------------------- Total weighted score: 76.456 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0735; energy_drop/trial= -0.01047 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -8.79922 Finite Diff= 3.31979e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -38.8194 Finite Diff= 4.7832e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 31.701 31.701 cenpack 0.500 6.003 3.001 pair 1.000 -1.681 -1.681 atom_pair_constraint 1.000 106.451 106.451 env 1.000 -14.961 -14.961 cbeta 0.250 32.448 8.112 hs_pair 1.000 7.447 7.447 ss_pair 1.000 0.000 0.000 sheet 1.000 11.327 11.327 --------------------------------------------------- Total weighted score: 151.397 protocols.moves.TrialCounter: ClassicFragmentM trials= 16082; accepts= 0.0405; energy_drop/trial= -0.00247 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 19 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 29.098 29.098 cenpack 1.000 -1.172 -1.172 pair 1.000 -9.202 -9.202 atom_pair_constraint 1.000 38.975 38.975 env 1.000 -14.856 -14.856 cbeta 1.000 35.023 35.023 rg 3.000 14.214 42.641 hs_pair 1.000 6.511 6.511 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 132.025 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1295; energy_drop/trial= -0.00468 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1150; energy_drop/trial= -0.00446 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BUMP: 10 13 CEN CEN 2.14872 6.1018 protocols.abinitio.AbrelaxApplication: Finished _0085 in 62 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 86 1 86 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 35 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 214.686 21.469 atom_pair_constraint 1.000 15.703 15.703 --------------------------------------------------- Total weighted score: 37.172 protocols.moves.TrialCounter: ClassicFragmentM trials= 2035; accepts= 0.5985; energy_drop/trial= -0.02558 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 47.326 47.326 pair 1.000 -9.259 -9.259 atom_pair_constraint 1.000 35.092 35.092 env 1.000 0.343 0.343 hs_pair 1.000 -1.009 -1.009 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 80.045 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0640; energy_drop/trial= -0.00181 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 29 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -19.0324 Finite Diff= 5.68008e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.62394e-07 Deriv= -62.8455 Finite Diff= 56227.3 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#15 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -65.9415 Finite Diff= 1.41998e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.3953e-07 Deriv= -65.9415 Finite Diff= 57598.1 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -65.9415 Finite Diff= 1.41998e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.3953e-07 Deriv= -65.9415 Finite Diff= 57598.1 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -65.9415 Finite Diff= 1.41998e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.3953e-07 Deriv= -65.9415 Finite Diff= 57598.1 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -65.9415 Finite Diff= 1.41998e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.3953e-07 Deriv= -65.9415 Finite Diff= 57598.1 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -65.9415 Finite Diff= 1.41998e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.3953e-07 Deriv= -65.9415 Finite Diff= 57598.1 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 42.512 42.512 cenpack 0.500 -8.326 -4.163 pair 1.000 -9.257 -9.257 atom_pair_constraint 1.000 80.196 80.196 env 1.000 -9.207 -9.207 cbeta 0.250 33.491 8.373 hs_pair 1.000 0.288 0.288 ss_pair 1.000 -3.094 -3.094 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 106.879 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0618; energy_drop/trial= 0.00990 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -72.2538 Finite Diff= 2.84e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 8.97552e-07 Deriv= -72.2538 Finite Diff= 120642 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: max_seq_sep: 75 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -82.9507 Finite Diff= 3.45753e+07 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 46.580 46.580 cenpack 1.000 -4.797 -4.797 pair 1.000 -16.093 -16.093 atom_pair_constraint 1.000 75.795 75.795 env 1.000 -15.904 -15.904 cbeta 1.000 31.600 31.600 rg 3.000 13.435 40.306 hs_pair 1.000 1.905 1.905 ss_pair 1.000 -0.974 -0.974 rsigma 1.000 -0.767 -0.767 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 158.883 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0895; energy_drop/trial= -0.00152 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0724; energy_drop/trial= 0.00364 protocols.abinitio: =================================================================== Finished Abinitio protocols.metrics.ClashCountCalculator: BB BUMP: 40 69 O CA 2.10837 2.52813 protocols.metrics.ClashCountCalculator: BB BUMP: 65 71 C C 3.80526 1.1594 protocols.metrics.ClashCountCalculator: BB BUMP: 65 71 C O 2.38868 2.16079 protocols.metrics.ClashCountCalculator: BB BUMP: 65 71 O C 2.61558 1.95473 protocols.metrics.ClashCountCalculator: BB BUMP: 65 72 C N 4.24165 1.19865 protocols.metrics.ClashCountCalculator: BB BUMP: 66 71 N C 3.04521 2.16204 protocols.metrics.ClashCountCalculator: BB BUMP: 66 72 N N 2.06823 1.74101 protocols.abinitio.AbrelaxApplication: Finished _0086 in 64 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 87 1 87 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 51 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 208.248 20.825 atom_pair_constraint 1.000 24.402 24.402 --------------------------------------------------- Total weighted score: 45.227 protocols.moves.TrialCounter: ClassicFragmentM trials= 2051; accepts= 0.6182; energy_drop/trial= -0.08678 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 20.436 20.436 pair 1.000 -1.479 -1.479 atom_pair_constraint 1.000 33.267 33.267 env 1.000 -5.412 -5.412 hs_pair 1.000 3.156 3.156 ss_pair 0.300 -1.892 -0.567 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 50.631 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1080; energy_drop/trial= -0.00673 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -3.91959 Finite Diff= 5.27603 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.33944e-06 Deriv= -32.4441 Finite Diff= 2.29287 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -32.4449 Finite Diff= 1.93127 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.33942e-06 Deriv= -32.4449 Finite Diff= 1.93267 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -32.4449 Finite Diff= 1.93127 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.33942e-06 Deriv= -32.4449 Finite Diff= 1.93267 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.077 4.077 cenpack 0.500 23.832 11.916 pair 1.000 -15.777 -15.777 atom_pair_constraint 1.000 29.493 29.493 env 1.000 -18.250 -18.250 cbeta 0.250 34.998 8.750 hs_pair 1.000 7.175 7.175 ss_pair 1.000 -1.054 -1.054 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 27.561 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0474; energy_drop/trial= -0.01867 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -26.0458 Finite Diff= 2.10553e+06 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.49493e-06 Deriv= -26.0458 Finite Diff= 6712.88 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#12 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.931 5.931 cenpack 1.000 0.174 0.174 pair 1.000 -11.611 -11.611 atom_pair_constraint 1.000 37.250 37.250 env 1.000 -23.395 -23.395 cbeta 1.000 34.186 34.186 rg 3.000 13.080 39.241 hs_pair 1.000 6.386 6.386 ss_pair 1.000 -0.995 -0.995 rsigma 1.000 -0.055 -0.055 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 88.343 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0395; energy_drop/trial= 0.00358 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0566; energy_drop/trial= 0.00272 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0087 in 75 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 88 1 88 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 139 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 116.776 11.678 atom_pair_constraint 1.000 6.271 6.271 --------------------------------------------------- Total weighted score: 17.949 protocols.moves.TrialCounter: ClassicFragmentM trials= 2139; accepts= 0.6054; energy_drop/trial= -0.01335 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 23.056 23.056 pair 1.000 -4.072 -4.072 atom_pair_constraint 1.000 19.736 19.736 env 1.000 -3.899 -3.899 hs_pair 1.000 3.045 3.045 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 45.417 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0680; energy_drop/trial= -0.00140 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -2.78915 Finite Diff= 0.469819 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.356 7.356 cenpack 0.500 -3.563 -1.781 pair 1.000 -8.521 -8.521 atom_pair_constraint 1.000 25.023 25.023 env 1.000 -17.587 -17.587 cbeta 0.250 34.120 8.530 hs_pair 1.000 4.978 4.978 ss_pair 1.000 -1.988 -1.988 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 17.242 protocols.moves.TrialCounter: ClassicFragmentM trials= 19789; accepts= 0.0529; energy_drop/trial= 0.00224 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -17.4774 Finite Diff= 10.7839 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.573 8.573 cenpack 1.000 -18.723 -18.723 pair 1.000 -4.786 -4.786 atom_pair_constraint 1.000 26.717 26.717 env 1.000 -22.605 -22.605 cbeta 1.000 32.755 32.755 rg 3.000 13.150 39.451 hs_pair 1.000 5.238 5.238 ss_pair 1.000 -0.075 -0.075 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 67.777 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0935; energy_drop/trial= 0.00482 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0932; energy_drop/trial= 0.00454 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0088 in 72 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 89 1 89 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 82 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 160.572 16.057 atom_pair_constraint 1.000 38.138 38.138 --------------------------------------------------- Total weighted score: 54.195 protocols.moves.TrialCounter: ClassicFragmentM trials= 2082; accepts= 0.5965; energy_drop/trial= -0.04102 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 25.729 25.729 pair 1.000 -8.620 -8.620 atom_pair_constraint 1.000 74.910 74.910 env 1.000 -8.075 -8.075 hs_pair 1.000 2.247 2.247 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 93.743 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1200; energy_drop/trial= -0.01177 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -57.6521 Finite Diff= 2.28778e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.975 10.975 cenpack 0.500 7.612 3.806 pair 1.000 -3.668 -3.668 atom_pair_constraint 1.000 48.063 48.063 env 1.000 -32.594 -32.594 cbeta 0.250 33.348 8.337 hs_pair 1.000 2.029 2.029 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 38.179 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0360; energy_drop/trial= -0.01747 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.444 11.444 cenpack 1.000 0.814 0.814 pair 1.000 -0.076 -0.076 atom_pair_constraint 1.000 47.955 47.955 env 1.000 -31.306 -31.306 cbeta 1.000 33.930 33.930 rg 3.000 12.839 38.516 hs_pair 1.000 2.022 2.022 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 104.531 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0693; energy_drop/trial= 0.00541 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0684; energy_drop/trial= 0.00397 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0089 in 106 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 90 1 90 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 663 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 70.049 7.005 atom_pair_constraint 1.000 43.570 43.570 --------------------------------------------------- Total weighted score: 50.575 protocols.moves.TrialCounter: ClassicFragmentM trials= 2663; accepts= 0.6692; energy_drop/trial= -0.05390 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 13.136 13.136 pair 1.000 -0.719 -0.719 atom_pair_constraint 1.000 33.437 33.437 env 1.000 -9.219 -9.219 hs_pair 1.000 0.440 0.440 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 44.626 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0710; energy_drop/trial= -0.00016 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 15.751 15.751 cenpack 0.500 3.445 1.723 pair 1.000 -8.783 -8.783 atom_pair_constraint 1.000 46.590 46.590 env 1.000 -23.234 -23.234 cbeta 0.250 33.839 8.460 hs_pair 1.000 4.725 4.725 ss_pair 1.000 -2.333 -2.333 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 44.129 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0350; energy_drop/trial= -0.00268 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -21.4701 Finite Diff= 37.1394 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.12453e-09 Deriv= -4.05592 Finite Diff= 4.04409 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.1572e-09 Deriv= -10.6089 Finite Diff= 13.2755 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.18809e-09 Deriv= -68.7433 Finite Diff= 2.33487e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.20185e-07 Deriv= -68.7433 Finite Diff= 182345 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#15 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 17.845 17.845 cenpack 1.000 -7.691 -7.691 pair 1.000 -15.007 -15.007 atom_pair_constraint 1.000 51.798 51.798 env 1.000 -25.779 -25.779 cbeta 1.000 33.281 33.281 rg 3.000 12.928 38.783 hs_pair 1.000 2.081 2.081 ss_pair 1.000 -1.966 -1.966 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 94.577 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0980; energy_drop/trial= 0.00603 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0784; energy_drop/trial= 0.00202 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0090 in 81 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 91 1 91 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 138 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 51.815 5.181 atom_pair_constraint 1.000 42.984 42.984 --------------------------------------------------- Total weighted score: 48.166 protocols.moves.TrialCounter: ClassicFragmentM trials= 2138; accepts= 0.6146; energy_drop/trial= -0.07619 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.806 10.806 pair 1.000 -16.426 -16.426 atom_pair_constraint 1.000 37.415 37.415 env 1.000 -1.259 -1.259 hs_pair 1.000 2.750 2.750 ss_pair 0.300 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 38.293 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1105; energy_drop/trial= -0.01706 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.90735e-08 Deriv= -5.81833 Finite Diff= 114.308 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.22026e-07 Deriv= -111.654 Finite Diff= 483.258 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#4 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -95.3274 Finite Diff= 383.145 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.81414e-07 Deriv= -95.3274 Finite Diff= 383.149 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -20.3435 Finite Diff= 2.35802 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.006 10.006 cenpack 0.500 -3.628 -1.814 pair 1.000 -10.642 -10.642 atom_pair_constraint 1.000 29.463 29.463 env 1.000 -13.646 -13.646 cbeta 0.250 34.941 8.735 hs_pair 1.000 2.827 2.827 ss_pair 1.000 -2.605 -2.605 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 23.819 protocols.moves.TrialCounter: ClassicFragmentM trials= 19631; accepts= 0.0246; energy_drop/trial= -0.00017 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.576 9.576 cenpack 1.000 -9.174 -9.174 pair 1.000 -14.435 -14.435 atom_pair_constraint 1.000 29.299 29.299 env 1.000 -14.529 -14.529 cbeta 1.000 35.965 35.965 rg 3.000 13.439 40.316 hs_pair 1.000 1.563 1.563 ss_pair 1.000 -0.751 -0.751 rsigma 1.000 -1.264 -1.264 sheet 1.000 1.494 1.494 --------------------------------------------------- Total weighted score: 78.060 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0683; energy_drop/trial= -0.00191 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0639; energy_drop/trial= 0.00240 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0091 in 83 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 92 1 92 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 257 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 102.625 10.262 atom_pair_constraint 1.000 29.752 29.752 --------------------------------------------------- Total weighted score: 40.015 protocols.moves.TrialCounter: ClassicFragmentM trials= 2257; accepts= 0.6323; energy_drop/trial= -0.03873 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.893 5.893 pair 1.000 -9.976 -9.976 atom_pair_constraint 1.000 23.014 23.014 env 1.000 -12.941 -12.941 hs_pair 1.000 2.559 2.559 ss_pair 0.300 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 12.325 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0375; energy_drop/trial= -0.01366 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.384 8.384 cenpack 0.500 3.400 1.700 pair 1.000 -2.548 -2.548 atom_pair_constraint 1.000 25.959 25.959 env 1.000 -19.606 -19.606 cbeta 0.250 33.747 8.437 hs_pair 1.000 2.935 2.935 ss_pair 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 29.035 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0355; energy_drop/trial= 0.00534 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.722 7.722 cenpack 1.000 0.039 0.039 pair 1.000 -8.190 -8.190 atom_pair_constraint 1.000 33.863 33.863 env 1.000 -18.438 -18.438 cbeta 1.000 33.004 33.004 rg 3.000 13.039 39.116 hs_pair 1.000 2.844 2.844 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 3.776 3.776 --------------------------------------------------- Total weighted score: 93.735 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0983; energy_drop/trial= 0.00380 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0814; energy_drop/trial= 0.00288 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0092 in 79 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 93 1 93 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 82 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 67.035 6.703 atom_pair_constraint 1.000 11.106 11.106 --------------------------------------------------- Total weighted score: 17.810 protocols.moves.TrialCounter: ClassicFragmentM trials= 2082; accepts= 0.5956; energy_drop/trial= -0.00675 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.421 9.421 pair 1.000 -7.691 -7.691 atom_pair_constraint 1.000 36.826 36.826 env 1.000 -12.359 -12.359 hs_pair 1.000 3.232 3.232 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 36.979 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0560; energy_drop/trial= -0.00799 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: stop cycles in stage3 due to convergence protocols.abinitio.foldconstraints: max_seq_sep: 23 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -88.3442 Finite Diff= 4.67008e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -41.4158 Finite Diff= 3.64635 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.18552e-06 Deriv= -41.4158 Finite Diff= 3.64644 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#1 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -13.8628 Finite Diff= 7.88829 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -13.8628 Finite Diff= 7.88829 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 5 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.262 8.262 cenpack 0.500 -1.427 -0.714 pair 1.000 -6.148 -6.148 atom_pair_constraint 1.000 41.169 41.169 env 1.000 -22.634 -22.634 cbeta 0.250 33.511 8.378 hs_pair 1.000 3.228 3.228 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 32.773 protocols.moves.TrialCounter: ClassicFragmentM trials= 16972; accepts= 0.0315; energy_drop/trial= 0.00368 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 60 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -5.30514 Finite Diff= 4.12089 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.445 8.445 cenpack 1.000 -2.386 -2.386 pair 1.000 -8.660 -8.660 atom_pair_constraint 1.000 41.387 41.387 env 1.000 -25.557 -25.557 cbeta 1.000 32.764 32.764 rg 3.000 14.076 42.229 hs_pair 1.000 3.177 3.177 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 92.631 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0750; energy_drop/trial= 0.00438 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1021; energy_drop/trial= 0.00820 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0093 in 71 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 94 1 94 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 86 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 41.469 4.147 atom_pair_constraint 1.000 43.964 43.964 --------------------------------------------------- Total weighted score: 48.111 protocols.moves.TrialCounter: ClassicFragmentM trials= 2086; accepts= 0.6131; energy_drop/trial= -0.02446 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 17.862 17.862 pair 1.000 -6.909 -6.909 atom_pair_constraint 1.000 40.635 40.635 env 1.000 -2.801 -2.801 hs_pair 1.000 1.278 1.278 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 57.616 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1230; energy_drop/trial= -0.02191 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -25.0934 Finite Diff= 16.7967 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 8.223 8.223 cenpack 0.500 9.899 4.950 pair 1.000 -0.351 -0.351 atom_pair_constraint 1.000 54.727 54.727 env 1.000 -13.103 -13.103 cbeta 0.250 35.893 8.973 hs_pair 1.000 -0.327 -0.327 ss_pair 1.000 -0.741 -0.741 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 63.581 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0563; energy_drop/trial= 0.00083 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.76837e-09 Deriv= -11.8204 Finite Diff= 5.97259e+06 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.244 9.244 cenpack 1.000 -0.857 -0.857 pair 1.000 6.286 6.286 atom_pair_constraint 1.000 55.565 55.565 env 1.000 -16.346 -16.346 cbeta 1.000 35.011 35.011 rg 3.000 13.225 39.676 hs_pair 1.000 0.346 0.346 ss_pair 1.000 -0.990 -0.990 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 129.167 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0678; energy_drop/trial= 0.00237 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0874; energy_drop/trial= 0.00529 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0094 in 70 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 95 1 95 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 62 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 80.287 8.029 atom_pair_constraint 1.000 27.819 27.819 --------------------------------------------------- Total weighted score: 35.848 protocols.moves.TrialCounter: ClassicFragmentM trials= 2062; accepts= 0.5926; energy_drop/trial= -0.02901 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 5.941 5.941 pair 1.000 -5.083 -5.083 atom_pair_constraint 1.000 30.008 30.008 env 1.000 1.619 1.619 hs_pair 1.000 3.143 3.143 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 43.178 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1365; energy_drop/trial= -0.00033 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.556 4.556 cenpack 0.500 16.004 8.002 pair 1.000 -3.736 -3.736 atom_pair_constraint 1.000 57.446 57.446 env 1.000 -26.513 -26.513 cbeta 0.250 34.418 8.605 hs_pair 1.000 3.620 3.620 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 53.211 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0483; energy_drop/trial= -0.00833 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.977 4.977 cenpack 1.000 -2.600 -2.600 pair 1.000 -5.533 -5.533 atom_pair_constraint 1.000 52.457 52.457 env 1.000 -21.573 -21.573 cbeta 1.000 34.754 34.754 rg 3.000 12.795 38.385 hs_pair 1.000 3.361 3.361 ss_pair 1.000 -1.549 -1.549 rsigma 1.000 -0.733 -0.733 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 103.178 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0818; energy_drop/trial= 0.00023 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0685; energy_drop/trial= 0.00467 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0095 in 63 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 96 1 96 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 53 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 106.718 10.672 atom_pair_constraint 1.000 40.751 40.751 --------------------------------------------------- Total weighted score: 51.423 protocols.moves.TrialCounter: ClassicFragmentM trials= 2053; accepts= 0.5977; energy_drop/trial= -0.04537 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 23.702 23.702 pair 1.000 -3.947 -3.947 atom_pair_constraint 1.000 38.114 38.114 env 1.000 -5.700 -5.700 hs_pair 1.000 0.955 0.955 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 60.676 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0525; energy_drop/trial= -0.00029 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -2613.12 Finite Diff= 855615 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 15 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.54741 Finite Diff= 9.60878 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.54741 Finite Diff= 9.60878 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 9.908 9.908 cenpack 0.500 -1.328 -0.664 pair 1.000 -5.909 -5.909 atom_pair_constraint 1.000 38.799 38.799 env 1.000 -8.635 -8.635 cbeta 0.250 32.898 8.225 hs_pair 1.000 -0.799 -0.799 ss_pair 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 42.156 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0504; energy_drop/trial= 0.00506 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -19.2876 Finite Diff= 2.06129e+07 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 13 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 13 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.355 10.355 cenpack 1.000 -9.094 -9.094 pair 1.000 -4.748 -4.748 atom_pair_constraint 1.000 38.949 38.949 env 1.000 -8.860 -8.860 cbeta 1.000 35.296 35.296 rg 3.000 13.021 39.063 hs_pair 1.000 0.010 0.010 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 102.201 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0973; energy_drop/trial= 0.00515 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0776; energy_drop/trial= 0.00482 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0096 in 56 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 97 1 97 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 310 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 303.294 30.329 atom_pair_constraint 1.000 30.967 30.967 --------------------------------------------------- Total weighted score: 61.297 protocols.moves.TrialCounter: ClassicFragmentM trials= 2310; accepts= 0.6139; energy_drop/trial= -0.00380 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 4.819 4.819 pair 1.000 -6.694 -6.694 atom_pair_constraint 1.000 29.362 29.362 env 1.000 -4.892 -4.892 hs_pair 1.000 3.522 3.522 ss_pair 0.300 0.000 0.000 sheet 1.000 11.327 11.327 --------------------------------------------------- Total weighted score: 37.442 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0405; energy_drop/trial= -0.01092 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 11 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 11 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.238 6.238 cenpack 0.500 3.197 1.598 pair 1.000 -9.204 -9.204 atom_pair_constraint 1.000 52.675 52.675 env 1.000 -12.022 -12.022 cbeta 0.250 33.411 8.353 hs_pair 1.000 4.889 4.889 ss_pair 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 57.534 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0611; energy_drop/trial= 0.00038 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 12 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 12 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 6.351 6.351 cenpack 1.000 -6.929 -6.929 pair 1.000 -7.811 -7.811 atom_pair_constraint 1.000 53.180 53.180 env 1.000 -14.147 -14.147 cbeta 1.000 34.065 34.065 rg 3.000 13.406 40.217 hs_pair 1.000 4.905 4.905 ss_pair 1.000 0.000 0.000 rsigma 1.000 0.000 0.000 sheet 1.000 5.007 5.007 --------------------------------------------------- Total weighted score: 114.837 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0590; energy_drop/trial= 0.00198 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0901; energy_drop/trial= 0.00693 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0097 in 71 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 98 1 98 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 49 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 47.920 4.792 atom_pair_constraint 1.000 51.250 51.250 --------------------------------------------------- Total weighted score: 56.042 protocols.moves.TrialCounter: ClassicFragmentM trials= 2049; accepts= 0.5979; energy_drop/trial= -0.06265 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 7.535 7.535 pair 1.000 -10.763 -10.763 atom_pair_constraint 1.000 17.126 17.126 env 1.000 9.776 9.776 hs_pair 1.000 2.217 2.217 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 33.443 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1130; energy_drop/trial= -0.00166 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 35 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -4.8088 Finite Diff= 1.87977 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 2.932 2.932 cenpack 0.500 -7.366 -3.683 pair 1.000 -11.497 -11.497 atom_pair_constraint 1.000 7.180 7.180 env 1.000 -22.190 -22.190 cbeta 0.250 32.192 8.048 hs_pair 1.000 4.949 4.949 ss_pair 1.000 -4.219 -4.219 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: -17.248 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0364; energy_drop/trial= 0.00530 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 3.003 3.003 cenpack 1.000 -10.269 -10.269 pair 1.000 -13.234 -13.234 atom_pair_constraint 1.000 5.141 5.141 env 1.000 -24.628 -24.628 cbeta 1.000 33.078 33.078 rg 3.000 15.779 47.336 hs_pair 1.000 4.936 4.936 ss_pair 1.000 -2.381 -2.381 rsigma 1.000 -0.122 -0.122 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 44.091 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0752; energy_drop/trial= 0.00357 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0850; energy_drop/trial= 0.00788 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0098 in 65 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 99 1 99 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 184 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 3 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 104.286 10.429 atom_pair_constraint 1.000 14.904 14.904 --------------------------------------------------- Total weighted score: 25.332 protocols.moves.TrialCounter: ClassicFragmentM trials= 2184; accepts= 0.6245; energy_drop/trial= -0.03482 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 2 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 5 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 14.101 14.101 pair 1.000 -1.220 -1.220 atom_pair_constraint 1.000 28.454 28.454 env 1.000 -8.173 -8.173 hs_pair 1.000 5.571 5.571 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 46.285 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.1170; energy_drop/trial= -0.00747 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 32 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 42 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 10.828 10.828 cenpack 0.500 -3.116 -1.558 pair 1.000 -10.697 -10.697 atom_pair_constraint 1.000 34.986 34.986 env 1.000 -10.528 -10.528 cbeta 0.250 32.813 8.203 hs_pair 1.000 6.701 6.701 ss_pair 1.000 -2.760 -2.760 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 36.407 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0498; energy_drop/trial= -0.00557 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: max_seq_sep: 91 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 10 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 10 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 12.267 12.267 cenpack 1.000 -11.744 -11.744 pair 1.000 -11.590 -11.590 atom_pair_constraint 1.000 29.522 29.522 env 1.000 -9.347 -9.347 cbeta 1.000 33.152 33.152 rg 3.000 13.609 40.827 hs_pair 1.000 7.425 7.425 ss_pair 1.000 -0.196 -0.196 rsigma 1.000 0.000 0.000 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 91.547 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.0695; energy_drop/trial= 0.00026 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.0775; energy_drop/trial= 0.00258 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0099 in 77 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols.jobdist.JobDistributors: Looking for an available job: 100 1 100 protocols.abinitio: =================================================================== Stage 1 Folding with score0 for max of 2000 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio: Replaced extended chain after 145 cycles. protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 3 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 5 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 0 protocols.abinitio.foldconstraints: max_seq_sep: 7 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 9 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 1 protocols.abinitio.foldconstraints: max_seq_sep: 11 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 0.100 335.987 33.599 atom_pair_constraint 1.000 16.234 16.234 --------------------------------------------------- Total weighted score: 49.833 protocols.moves.TrialCounter: ClassicFragmentM trials= 2145; accepts= 0.6042; energy_drop/trial= -0.04331 protocols.abinitio: =================================================================== Stage 2 Folding with score1 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 4 protocols.abinitio.foldconstraints: max_seq_sep: 13 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 8 protocols.abinitio.foldconstraints: protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 54.000 54.000 pair 1.000 -7.748 -7.748 atom_pair_constraint 1.000 33.753 33.753 env 1.000 -3.840 -3.840 hs_pair 1.000 2.863 2.863 ss_pair 0.300 0.000 0.000 sheet 1.000 7.551 7.551 --------------------------------------------------- Total weighted score: 86.579 protocols.moves.TrialCounter: ClassicFragmentM trials= 2000; accepts= 0.0975; energy_drop/trial= -0.00984 protocols.abinitio: =================================================================== Stage 3 Folding with score2 and score5 for 2000 protocols.abinitio.foldconstraints: max_seq_sep: 16 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 20 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 6 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 6 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 26 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 9 protocols.abinitio.foldconstraints: max_seq_sep: 29 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 14 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 14 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 32 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.53674e-09 Deriv= -33.0158 Finite Diff= 47.6491 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.40039e-08 Deriv= -6.78943 Finite Diff= 11.2444 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 9.50688e-07 Deriv= -64.4028 Finite Diff= 0.232748 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#10 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 17 protocols.abinitio.foldconstraints: max_seq_sep: 35 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 16 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 16 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 3 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 39 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 42 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.8147e-08 Deriv= -3.7082 Finite Diff= 10.1743 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio.foldconstraints: max_seq_sep: 45 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.moves.MonteCarlo: autotemp_reject -- heat: 150 2 protocols.moves.MonteCarlo: autotemp_accept: reset temperature_ = 2 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 11.959 11.959 cenpack 0.500 8.700 4.350 pair 1.000 -17.221 -17.221 atom_pair_constraint 1.000 22.088 22.088 env 1.000 -22.944 -22.944 cbeta 0.250 35.035 8.759 hs_pair 1.000 4.337 4.337 ss_pair 1.000 -4.677 -4.677 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 7.883 protocols.moves.TrialCounter: ClassicFragmentM trials= 20000; accepts= 0.0644; energy_drop/trial= -0.00802 protocols.abinitio: =================================================================== Stage 4 Folding with score3 for 4000 protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 60 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 75 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: max_seq_sep: 91 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 3.72529e-09 Deriv= -13.0299 Finite Diff= 1.99018e+07 core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.21381e-06 Deriv= -39.5073 Finite Diff= 60992.8 core.optimization.Minimizer: Line search failed even after resetting Hessian; aborting at iter#23 protocols.abinitio.foldconstraints: minimized: ResiduePairConstraints: ... total violations: 7 protocols.abinitio.foldconstraints: protocols.abinitio.foldconstraints: ResiduePairConstraints: ... total violations: 7 protocols.abinitio: ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ vdw 1.000 14.027 14.027 cenpack 1.000 4.952 4.952 pair 1.000 -22.391 -22.391 atom_pair_constraint 1.000 23.435 23.435 env 1.000 -23.366 -23.366 cbeta 1.000 34.260 34.260 rg 3.000 13.724 41.173 hs_pair 1.000 3.663 3.663 ss_pair 1.000 -2.009 -2.009 rsigma 1.000 -0.680 -0.680 sheet 1.000 1.232 1.232 --------------------------------------------------- Total weighted score: 74.296 protocols.moves.TrialCounter: ClassicFragmentM trials= 4000; accepts= 0.1227; energy_drop/trial= 0.00618 protocols.moves.TrialCounter: SmoothFragmentMo trials= 8000; accepts= 0.1074; energy_drop/trial= 0.00368 protocols.abinitio: =================================================================== Finished Abinitio protocols.abinitio.AbrelaxApplication: Finished _0100 in 62 seconds. protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax protocols::checkpoint: Deleting checkpoints of ClassicAbinitio protocols::checkpoint: Deleting checkpoints of Abrelax done Moving pdb files `S_00000001.pdb' -> `abini-1.pdb' `S_00000002.pdb' -> `abini-2.pdb' `S_00000003.pdb' -> `abini-3.pdb' `S_00000004.pdb' -> `abini-4.pdb' `S_00000005.pdb' -> `abini-5.pdb' `S_00000006.pdb' -> `abini-6.pdb' `S_00000007.pdb' -> `abini-7.pdb' `S_00000008.pdb' -> `abini-8.pdb' `S_00000009.pdb' -> `abini-9.pdb' `S_00000010.pdb' -> `abini-10.pdb' `S_00000011.pdb' -> `abini-11.pdb' `S_00000012.pdb' -> `abini-12.pdb' `S_00000013.pdb' -> `abini-13.pdb' `S_00000014.pdb' -> `abini-14.pdb' `S_00000015.pdb' -> `abini-15.pdb' `S_00000016.pdb' -> `abini-16.pdb' `S_00000017.pdb' -> `abini-17.pdb' `S_00000018.pdb' -> `abini-18.pdb' `S_00000019.pdb' -> `abini-19.pdb' `S_00000020.pdb' -> `abini-20.pdb' `S_00000021.pdb' -> `abini-21.pdb' `S_00000022.pdb' -> `abini-22.pdb' `S_00000023.pdb' -> `abini-23.pdb' `S_00000024.pdb' -> `abini-24.pdb' `S_00000025.pdb' -> `abini-25.pdb' `S_00000026.pdb' -> `abini-26.pdb' `S_00000027.pdb' -> `abini-27.pdb' `S_00000028.pdb' -> `abini-28.pdb' `S_00000029.pdb' -> `abini-29.pdb' `S_00000030.pdb' -> `abini-30.pdb' `S_00000031.pdb' -> `abini-31.pdb' `S_00000032.pdb' -> `abini-32.pdb' `S_00000033.pdb' -> `abini-33.pdb' `S_00000034.pdb' -> `abini-34.pdb' `S_00000035.pdb' -> `abini-35.pdb' `S_00000036.pdb' -> `abini-36.pdb' `S_00000037.pdb' -> `abini-37.pdb' `S_00000038.pdb' -> `abini-38.pdb' `S_00000039.pdb' -> `abini-39.pdb' `S_00000040.pdb' -> `abini-40.pdb' `S_00000041.pdb' -> `abini-41.pdb' `S_00000042.pdb' -> `abini-42.pdb' `S_00000043.pdb' -> `abini-43.pdb' `S_00000044.pdb' -> `abini-44.pdb' `S_00000045.pdb' -> `abini-45.pdb' `S_00000046.pdb' -> `abini-46.pdb' `S_00000047.pdb' -> `abini-47.pdb' `S_00000048.pdb' -> `abini-48.pdb' `S_00000049.pdb' -> `abini-49.pdb' `S_00000050.pdb' -> `abini-50.pdb' `S_00000051.pdb' -> `abini-51.pdb' `S_00000052.pdb' -> `abini-52.pdb' `S_00000053.pdb' -> `abini-53.pdb' `S_00000054.pdb' -> `abini-54.pdb' `S_00000055.pdb' -> `abini-55.pdb' `S_00000056.pdb' -> `abini-56.pdb' `S_00000057.pdb' -> `abini-57.pdb' `S_00000058.pdb' -> `abini-58.pdb' `S_00000059.pdb' -> `abini-59.pdb' `S_00000060.pdb' -> `abini-60.pdb' `S_00000061.pdb' -> `abini-61.pdb' `S_00000062.pdb' -> `abini-62.pdb' `S_00000063.pdb' -> `abini-63.pdb' `S_00000064.pdb' -> `abini-64.pdb' `S_00000065.pdb' -> `abini-65.pdb' `S_00000066.pdb' -> `abini-66.pdb' `S_00000067.pdb' -> `abini-67.pdb' `S_00000068.pdb' -> `abini-68.pdb' `S_00000069.pdb' -> `abini-69.pdb' `S_00000070.pdb' -> `abini-70.pdb' `S_00000071.pdb' -> `abini-71.pdb' `S_00000072.pdb' -> `abini-72.pdb' `S_00000073.pdb' -> `abini-73.pdb' `S_00000074.pdb' -> `abini-74.pdb' `S_00000075.pdb' -> `abini-75.pdb' `S_00000076.pdb' -> `abini-76.pdb' `S_00000077.pdb' -> `abini-77.pdb' `S_00000078.pdb' -> `abini-78.pdb' `S_00000079.pdb' -> `abini-79.pdb' `S_00000080.pdb' -> `abini-80.pdb' `S_00000081.pdb' -> `abini-81.pdb' `S_00000082.pdb' -> `abini-82.pdb' `S_00000083.pdb' -> `abini-83.pdb' `S_00000084.pdb' -> `abini-84.pdb' `S_00000085.pdb' -> `abini-85.pdb' `S_00000086.pdb' -> `abini-86.pdb' `S_00000087.pdb' -> `abini-87.pdb' `S_00000088.pdb' -> `abini-88.pdb' `S_00000089.pdb' -> `abini-89.pdb' `S_00000090.pdb' -> `abini-90.pdb' `S_00000091.pdb' -> `abini-91.pdb' `S_00000092.pdb' -> `abini-92.pdb' `S_00000093.pdb' -> `abini-93.pdb' `S_00000094.pdb' -> `abini-94.pdb' `S_00000095.pdb' -> `abini-95.pdb' `S_00000096.pdb' -> `abini-96.pdb' `S_00000097.pdb' -> `abini-97.pdb' `S_00000098.pdb' -> `abini-98.pdb' `S_00000099.pdb' -> `abini-99.pdb' `S_00000100.pdb' -> `abini-100.pdb' done `default.out' -> `abini_default.out' `score.fsc' -> `abini_score.fsc' /home/casp11/multicom/ZCA_155705426023607/domain0/rosettacon/rosetta_results_domain0 Cleaning up... done