Branch: rosetta:commits 「revision: №20468」
Test: ubuntu-22.04.clang.python39.PyRosetta.unit
SubTest: D020_Pose_scoring
SubTest files: 「file-system-view」
Daemon: hojo-3    
State: D020_Pose_scoring

core.init: Checking for fconfig files in pwd and ./rosetta/flags core.init: Rosetta version: 2024.35.post.dev+4.HEAD.cb14ed864b cb14ed864b1605487800375e6021640c6086314f git@github.com:RosettaCommons/rosetta.git 2024-09-07T16:54:30 core.init: Rosetta extras: [] core.init: command: PyRosetta -ex1 -ex2aro -constant_seed -database /home/benchmark/rosetta/source/build/PyRosetta/Linux-5.4.0-84-generic-x86_64-with-glibc2.35/clang-14.0.0/python-3.9/minsizerel/build/pyrosetta/database basic.random.init_random_generator: Constant seed mode, seed=1111111 seed_offset=0 real_seed=1111111 basic.random.init_random_generator: RandomGenerator:init: Normal mode, seed=1111111 RG_type=mt19937 core.chemical.GlobalResidueTypeSet: Finished initializing fa_standard residue type set. Created 985 residue types core.chemical.GlobalResidueTypeSet: Total time to initialize 1.01998 seconds. core.import_pose.import_pose: File '../test/data/test_in.pdb' automatically determined to be of type PDB 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. 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 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/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/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 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/elec_cp_reps.dat core.scoring.elec.util: Read 40 countpair representative atoms core.pack.dunbrack.RotamerLibrary: shapovalov_lib_fixes_enable option is true. core.pack.dunbrack.RotamerLibrary: shapovalov_lib::shap_dun10_smooth_level of 1( aka lowest_smooth ) got activated. core.pack.dunbrack.RotamerLibrary: Binary rotamer library selected: /home/benchmark/rosetta/source/build/PyRosetta/Linux-5.4.0-84-generic-x86_64-with-glibc2.35/clang-14.0.0/python-3.9/minsizerel/build/pyrosetta/database/rotamer/shapovalov/StpDwn_0-0-0/Dunbrack10.lib.bin core.pack.dunbrack.RotamerLibrary: Using Dunbrack library binary file '/home/benchmark/rosetta/source/build/PyRosetta/Linux-5.4.0-84-generic-x86_64-with-glibc2.35/clang-14.0.0/python-3.9/minsizerel/build/pyrosetta/database/rotamer/shapovalov/StpDwn_0-0-0/Dunbrack10.lib.bin'. core.pack.dunbrack.RotamerLibrary: Dunbrack 2010 library took 0.219987 seconds to load from binary core.scoring.ScoreFunction: --------------------------------------------------------┌──────────────────────────────────────────────────────────────────────────────┐ │ PyRosetta-4 │ │ Created in JHU by Sergey Lyskov and PyRosetta Team │ │ (C) Copyright Rosetta Commons Member Institutions │ │ │ │ NOTE: USE OF PyRosetta FOR COMMERCIAL PURPOSES REQUIRE PURCHASE OF A LICENSE │ │ See LICENSE.PyRosetta.md or email license@uw.edu for details │ └──────────────────────────────────────────────────────────────────────────────┘ PyRosetta-4 2024 [Rosetta devel 2024.35.post.dev+4.HEAD.cb14ed864b1605487800375e6021640c6086314f 2024-09-07T16:54:30] retrieved from: git@github.com:RosettaCommons/rosetta.git ================================================================================ ScoreFunction a: 949.3120641217313 ScoreFunction b: 949.3120641217313 ScoreFunction c: 54.5953150072314 ScoreFunction d: 54.5953150072314 ScoreFunction e: 639.6921382071223 ================================================================================ Loaded from ../test/data/test_in.pdb 116 residues Radius of Gyration ~ 15.070968422880075 Total Rosetta Score: 639.6921382071223 ================================================================================ Pose numbered Residue 58 Total Residue Score: 17.835676002501444 Score Breakdown: --------------------------------------------- fa_atr : -6.767255537709819 fa_rep : 18.770496833063742 fa_sol : 4.234940603509646 fa_intra_rep : 0.0152272562193792 fa_elec : -1.0892415802359439 pro_close : 0.0 hbond_sr_bb : 0.0 hbond_lr_bb : 0.0 hbond_bb_sc : 0.0 hbond_sc : 0.0 dslf_fa13 : 0.0 rama : -0.1350781930896836 omega : -0.006962209630291281 fa_dun : 3.040204879252954 p_aa_pp : 0.04334395112146194 ref : -0.27 --------------------------------------------- Hydrogen bonds involving Residue 58: 58 H => 54 O |score: -0.9409534230157675 62 H => 58 O |score: -0.7406209609222881 ================================================================================ ---- Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -715.300 -572.240 fa_rep 0.440 827.739 364.205 fa_sol 0.750 504.855 378.642 fa_intra_rep 0.004 563.466 2.254 fa_elec 0.700 -133.742 -93.619 pro_close 1.000 17.220 17.220 hbond_sr_bb 1.170 -47.398 -55.455 hbond_lr_bb 1.170 -0.785 -0.918 hbond_bb_sc 1.170 -5.673 -6.637 hbond_sc 1.100 -1.540 -1.693 dslf_fa13 1.000 0.000 0.000 rama 0.200 4.872 0.974 omega 0.500 16.053 8.026 fa_dun 0.560 1133.922 634.996 p_aa_pp 0.320 -17.819 -5.702 ref 1.000 -30.360 -30.360 --------------------------------------------------- Total weighted score: 639.692 Finished D020_Pose_scoring in 0:00:07.443276