Branch: rosetta:commits 「revision: №20656」
Test: linux.clang.integration.release_debug_no_symbols
SubTest: SID_ERMS_prediction
SubTest files: 「file-system-view」
Daemon: hojo-4    
State: SID_ERMS_prediction

Brief Diff: Only in /home/benchmark/working_dir/main:62142/SID_ERMS_prediction: 1SWB_ERMS_pred.tsv Files /home/benchmark/working_dir/main:62142/SID_ERMS_prediction/log and /home/benchmark/working_dir/commits:20656/SID_ERMS_prediction/log differ Only in /home/benchmark/working_dir/commits:20656/SID_ERMS_prediction: ROSETTA_CRASH.log Only in /home/benchmark/working_dir/commits:20656/SID_ERMS_prediction: .test_did_not_run.log Full Diff: Only in /home/benchmark/working_dir/main:62142/SID_ERMS_prediction: 1SWB_ERMS_pred.tsv diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62142/SID_ERMS_prediction/log /home/benchmark/working_dir/commits:20656/SID_ERMS_prediction/log 1,394c1,10 < ******** (C) Copyright Rosetta Commons Member Institutions. *************** < * Use of Rosetta for commercial purposes may require purchase of a license. * < ******** See LICENSE.md or email license@uw.edu for more details. ********** < core.init: Rosetta extras: [] < core.init: command: ROSETTA/source/bin/SID_ERMS_prediction.default.linuxclangrelease_debug_no_symbols -in:path:database_cache_dir ROSETTA/.database-binaries/linuxclangrelease_debug_no_symbols @flags -database ROSETTA/database -testing:INTEGRATION_TEST < 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 < apps.public.analysis.SID_ERMS_prediction: Complex type file has 4 chains. < apps.public.analysis.SID_ERMS_prediction: Chain 1: A < apps.public.analysis.SID_ERMS_prediction: Chain 2: B < apps.public.analysis.SID_ERMS_prediction: Chain 3: C < apps.public.analysis.SID_ERMS_prediction: Chain 4: D < apps.public.analysis.SID_ERMS_prediction: Interface type 1 has 2 symmetric interfaces. Interface A_B is used. < apps.public.analysis.SID_ERMS_prediction: Interface type 2 has 2 symmetric interfaces. Interface B_C is used. < apps.public.analysis.SID_ERMS_prediction: Interface type 3 has 2 symmetric interfaces. Interface A_C is used. < apps.public.analysis.SID_ERMS_prediction: Complex type read in < You entered: ./inputs/relax_1swb_ABCD_0001.pdb as the PDB file to be read < core.import_pose.import_pose: File './inputs/relax_1swb_ABCD_0001.pdb' automatically determined to be of type PDB < 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.ScoreFunctionFactory: SCOREFUNCTION: ref2015 < protocols.analysis.InterfaceAnalyzerMover: Using explicit constructor < protocols.analysis.InterfaceAnalyzerMover: Using interface constructor < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: D (D) < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: C (C) < 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. < protocols.jd2.PDBJobInputter: Instantiate PDBJobInputter < protocols.jd2.PDBJobInputter: PDBJobInputter::fill_jobs < protocols.jd2.PDBJobInputter: pushed ./inputs/relax_1swb_ABCD_0001.pdb nstruct index 1 < protocols.evaluation.ChiWellRmsdEvaluatorCreator: Evaluation Creator active ... < protocols.analysis.InterfaceAnalyzerMover: Making an interface set with fixed chains < protocols.analysis.InterfaceAnalyzerMover: Interface set residues total: 128 < protocols.analysis.InterfaceAnalyzerMover: Detecting disulfides in the separated pose. < protocols.analysis.InterfaceAnalyzerMover: Calculating dSASA < protocols.analysis.InterfaceAnalyzerMover: Calculating per-res dSASA data < protocols.analysis.InterfaceAnalyzerMover: included_nres: 235 < protocols.analysis.InterfaceAnalyzerMover: Making hbond ScoreFunction with bb-bb energy method options < core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 2 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 2 and 1 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 2 and 1 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 2 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 2 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 2 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 2 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 2 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 2 and 1 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 2 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 2 and 1 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 2 and 1 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 2 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 2 and 1 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 2 and 1 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 2 < protocols.analysis.InterfaceAnalyzerMover: Computing delta unsat polar residues... < basic.io.database: Database file opened: scoring/score_functions/hbonds/sp2_elec_params/HBPoly1D.csv < basic.io.database: Database file opened: scoring/score_functions/hbonds/sp2_elec_params/HBFadeIntervals.csv < basic.io.database: Database file opened: scoring/score_functions/hbonds/sp2_elec_params/HBEval.csv < EMPTY_JOB_use_jd2_0000: Residues missing H-bonds: < EMPTY_JOB_use_jd2_0000: Residue Chain Atom < EMPTY_JOB_use_jd2_0000: 40 A N < EMPTY_JOB_use_jd2_0000: 40 A O < EMPTY_JOB_use_jd2_0000: 40 A H < EMPTY_JOB_use_jd2_0000: 44 A NE < EMPTY_JOB_use_jd2_0000: 44 A HE < EMPTY_JOB_use_jd2_0000: 57 A N < EMPTY_JOB_use_jd2_0000: 57 A H < EMPTY_JOB_use_jd2_0000: 61 A OG1 < EMPTY_JOB_use_jd2_0000: 63 A N < EMPTY_JOB_use_jd2_0000: 63 A H < EMPTY_JOB_use_jd2_0000: 76 A OG1 < EMPTY_JOB_use_jd2_0000: 97 A O < EMPTY_JOB_use_jd2_0000: 161 B NE < EMPTY_JOB_use_jd2_0000: 161 B HE < EMPTY_JOB_use_jd2_0000: 162 B O < EMPTY_JOB_use_jd2_0000: 164 B N < EMPTY_JOB_use_jd2_0000: 164 B H < EMPTY_JOB_use_jd2_0000: 178 B OG1 < EMPTY_JOB_use_jd2_0000: 193 B OG1 < EMPTY_JOB_use_jd2_0000: 214 B O < protocols.analysis.InterfaceAnalyzerMover.missing_hbonds: pymol-style selection for unstat hbond res < select EMPTY_JOB_use_jd2_0000_unsat, /EMPTY_JOB_use_jd2_0000//A/40+40+40+44+44+57+57+61+63+63+76+97+ + /EMPTY_JOB_use_jd2_0000//B/161+161+162+164+164+178+193+214+ < basic.io.database: Database file opened: scoring/score_functions/sc/sc_radii.lib < protocols.analysis.InterfaceAnalyzerMover: Computing Shape Complementarity Score... < protocols.analysis.InterfaceAnalyzerMover: Upstream chain(s) numbers: 1, 3, 4, < protocols.analysis.InterfaceAnalyzerMover: Downstream chain(s) numbers: 2, < protocols.analysis.InterfaceAnalyzerMover.interface_selection: pymol-style selection for interface res < select EMPTY_JOB_use_jd2_0000_interface, /EMPTY_JOB_use_jd2_0000//A/21+22+23+24+25+39+40+41+42+43+44+45+46+47+48+49+50+52+53+54+55+56+57+58+59+60+61+62+63+64+65+70+71+72+73+74+75+76+77+78+79+80+81+82+90+91+92+93+94+95+96+97+98+99+100+101+103+104+107+108+109+110+112+ + /EMPTY_JOB_use_jd2_0000//B/141+142+143+144+145+156+157+158+159+160+161+162+163+164+165+166+167+169+170+171+172+173+174+175+176+177+178+179+180+181+182+187+188+189+190+191+192+193+194+195+196+197+198+199+205+207+208+209+210+211+212+213+214+215+216+217+218+220+221+224+225+226+227+228+229+ < EMPTY_JOB_use_jd2_0000: TOTAL SASA: 22064 < EMPTY_JOB_use_jd2_0000: NUMBER OF RESIDUES: 128 < EMPTY_JOB_use_jd2_0000: AVG RESIDUE ENERGY: -3.39912 < EMPTY_JOB_use_jd2_0000: INTERFACE DELTA SASA: 3194.57 < EMPTY_JOB_use_jd2_0000: INTERFACE HYDROPHOBIC SASA: 1946.37 < EMPTY_JOB_use_jd2_0000: INTERFACE POLAR SASA: 1248.2 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY SUMS: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY DIFFERENCE: -96.188 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY/INTERFACE DELTA SASA: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY/INTERFACE DELTA SASA: -0.0301098 < EMPTY_JOB_use_jd2_0000: DELTA UNSTAT HBONDS: 20 < EMPTY_JOB_use_jd2_0000: CROSS INTERFACE HBONDS: 16 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY: -23.3244 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY/ SEPARATED INTERFACE ENERGY: 0.242487 < EMPTY_JOB_use_jd2_0000: SHAPE COMPLEMENTARITY VALUE: 0.609028 < protocols.analysis.InterfaceAnalyzerMover: Using explicit constructor < protocols.analysis.InterfaceAnalyzerMover: Using interface constructor < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: A (A) < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: B (B) < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator Sasa_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceNeighborDefinition_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceDeltaEnergetics_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator NumberHBonds_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator BuriedUnsatisfiedPolars_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: Making an interface set with fixed chains < protocols.analysis.InterfaceAnalyzerMover: Interface set residues total: 129 < protocols.analysis.InterfaceAnalyzerMover: Detecting disulfides in the separated pose. < protocols.analysis.InterfaceAnalyzerMover: Calculating dSASA < protocols.analysis.InterfaceAnalyzerMover: Calculating per-res dSASA data < protocols.analysis.InterfaceAnalyzerMover: included_nres: 230 < protocols.analysis.InterfaceAnalyzerMover: Making hbond ScoreFunction with bb-bb energy method options < core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 3 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 3 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 3 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 3 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 3 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 3 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 3 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 3 < protocols.analysis.InterfaceAnalyzerMover: Computing delta unsat polar residues... < EMPTY_JOB_use_jd2_0000: Residues missing H-bonds: < EMPTY_JOB_use_jd2_0000: Residue Chain Atom < EMPTY_JOB_use_jd2_0000: 272 D O < EMPTY_JOB_use_jd2_0000: 279 D N < EMPTY_JOB_use_jd2_0000: 279 D H < EMPTY_JOB_use_jd2_0000: 282 D N < EMPTY_JOB_use_jd2_0000: 282 D H < EMPTY_JOB_use_jd2_0000: 287 D O < EMPTY_JOB_use_jd2_0000: 295 D N < EMPTY_JOB_use_jd2_0000: 295 D H < EMPTY_JOB_use_jd2_0000: 329 D O < EMPTY_JOB_use_jd2_0000: 391 C NE < EMPTY_JOB_use_jd2_0000: 391 C HE < EMPTY_JOB_use_jd2_0000: 404 C N < EMPTY_JOB_use_jd2_0000: 404 C H < EMPTY_JOB_use_jd2_0000: 410 C N < EMPTY_JOB_use_jd2_0000: 410 C H < EMPTY_JOB_use_jd2_0000: 444 C O < protocols.analysis.InterfaceAnalyzerMover.missing_hbonds: pymol-style selection for unstat hbond res < select EMPTY_JOB_use_jd2_0000_unsat, /EMPTY_JOB_use_jd2_0000//D/272+279+279+282+282+287+295+295+329+ + /EMPTY_JOB_use_jd2_0000//C/391+391+404+404+410+410+444+ < protocols.analysis.InterfaceAnalyzerMover: Computing Shape Complementarity Score... < protocols.analysis.InterfaceAnalyzerMover: Upstream chain(s) numbers: 1, 2, 4, < protocols.analysis.InterfaceAnalyzerMover: Downstream chain(s) numbers: 3, < protocols.analysis.InterfaceAnalyzerMover.interface_selection: pymol-style selection for interface res < select EMPTY_JOB_use_jd2_0000_interface, /EMPTY_JOB_use_jd2_0000//D/256+257+258+259+260+271+272+273+274+275+276+277+278+279+280+281+282+284+285+286+287+288+289+290+291+292+293+294+295+296+297+302+303+304+305+306+307+308+309+310+311+312+313+314+320+322+323+324+325+326+327+328+329+330+331+332+333+335+336+339+340+341+342+343+344+ + /EMPTY_JOB_use_jd2_0000//C/371+372+373+374+375+386+387+388+389+390+391+392+393+394+395+396+397+399+400+401+402+403+404+405+406+407+408+409+410+411+412+417+418+419+420+421+422+423+424+425+426+427+428+429+435+437+438+439+440+441+442+443+444+445+446+447+448+450+451+454+455+456+457+459+ < EMPTY_JOB_use_jd2_0000: TOTAL SASA: 22064 < EMPTY_JOB_use_jd2_0000: NUMBER OF RESIDUES: 129 < EMPTY_JOB_use_jd2_0000: AVG RESIDUE ENERGY: -3.35128 < EMPTY_JOB_use_jd2_0000: INTERFACE DELTA SASA: 3213.69 < EMPTY_JOB_use_jd2_0000: INTERFACE HYDROPHOBIC SASA: 1815.46 < EMPTY_JOB_use_jd2_0000: INTERFACE POLAR SASA: 1398.23 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY SUMS: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY DIFFERENCE: -98.4615 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY/INTERFACE DELTA SASA: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY/INTERFACE DELTA SASA: -0.0306382 < EMPTY_JOB_use_jd2_0000: DELTA UNSTAT HBONDS: 16 < EMPTY_JOB_use_jd2_0000: CROSS INTERFACE HBONDS: 18 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY: -25.919 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY/ SEPARATED INTERFACE ENERGY: 0.26324 < EMPTY_JOB_use_jd2_0000: SHAPE COMPLEMENTARITY VALUE: 0.643707 < apps.public.analysis.SID_ERMS_prediction: Interface A_B: B = 1628.73 < core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 < protocols.analysis.InterfaceAnalyzerMover: Using explicit constructor < protocols.analysis.InterfaceAnalyzerMover: Using interface constructor < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: A (A) < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: D (D) < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator Sasa_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceNeighborDefinition_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceDeltaEnergetics_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator NumberHBonds_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator BuriedUnsatisfiedPolars_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: Making an interface set with fixed chains < protocols.analysis.InterfaceAnalyzerMover: Interface set residues total: 12 < protocols.analysis.InterfaceAnalyzerMover: Detecting disulfides in the separated pose. < protocols.analysis.InterfaceAnalyzerMover: Calculating dSASA < protocols.analysis.InterfaceAnalyzerMover: Calculating per-res dSASA data < protocols.analysis.InterfaceAnalyzerMover: included_nres: 230 < protocols.analysis.InterfaceAnalyzerMover: Making hbond ScoreFunction with bb-bb energy method options < core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 2 < protocols.analysis.InterfaceAnalyzerMover: Computing delta unsat polar residues... < EMPTY_JOB_use_jd2_0000: Residues missing H-bonds: < EMPTY_JOB_use_jd2_0000: Residue Chain Atom < protocols.analysis.InterfaceAnalyzerMover.missing_hbonds: pymol-style selection for unstat hbond res < select EMPTY_JOB_use_jd2_0000_unsat, < protocols.analysis.InterfaceAnalyzerMover: Computing Shape Complementarity Score... < protocols.analysis.InterfaceAnalyzerMover: Upstream chain(s) numbers: 1, 2, 3, < protocols.analysis.InterfaceAnalyzerMover: Downstream chain(s) numbers: 4, < protocols.analysis.InterfaceAnalyzerMover.interface_selection: pymol-style selection for interface res < select EMPTY_JOB_use_jd2_0000_interface, /EMPTY_JOB_use_jd2_0000//B/195+209+211+227+228+229+ + /EMPTY_JOB_use_jd2_0000//C/425+439+441+457+458+459+ < EMPTY_JOB_use_jd2_0000: TOTAL SASA: 27816 < EMPTY_JOB_use_jd2_0000: NUMBER OF RESIDUES: 12 < EMPTY_JOB_use_jd2_0000: AVG RESIDUE ENERGY: -1.85755 < EMPTY_JOB_use_jd2_0000: INTERFACE DELTA SASA: 326.982 < EMPTY_JOB_use_jd2_0000: INTERFACE HYDROPHOBIC SASA: 231.129 < EMPTY_JOB_use_jd2_0000: INTERFACE POLAR SASA: 95.8526 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY SUMS: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY DIFFERENCE: -5.30862 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY/INTERFACE DELTA SASA: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY/INTERFACE DELTA SASA: -0.0162352 < EMPTY_JOB_use_jd2_0000: DELTA UNSTAT HBONDS: 0 < EMPTY_JOB_use_jd2_0000: CROSS INTERFACE HBONDS: 1 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY: -1.17178 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY/ SEPARATED INTERFACE ENERGY: 0.220731 < EMPTY_JOB_use_jd2_0000: SHAPE COMPLEMENTARITY VALUE: 0.686 < protocols.analysis.InterfaceAnalyzerMover: Using explicit constructor < protocols.analysis.InterfaceAnalyzerMover: Using interface constructor < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: B (B) < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: C (C) < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator Sasa_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceNeighborDefinition_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceDeltaEnergetics_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator NumberHBonds_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator BuriedUnsatisfiedPolars_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: Making an interface set with fixed chains < protocols.analysis.InterfaceAnalyzerMover: Interface set residues total: 15 < protocols.analysis.InterfaceAnalyzerMover: Detecting disulfides in the separated pose. < protocols.analysis.InterfaceAnalyzerMover: Calculating dSASA < protocols.analysis.InterfaceAnalyzerMover: Calculating per-res dSASA data < protocols.analysis.InterfaceAnalyzerMover: included_nres: 235 < protocols.analysis.InterfaceAnalyzerMover: Making hbond ScoreFunction with bb-bb energy method options < core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 3 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 1 < protocols.analysis.InterfaceAnalyzerMover: Computing delta unsat polar residues... < EMPTY_JOB_use_jd2_0000: Residues missing H-bonds: < EMPTY_JOB_use_jd2_0000: Residue Chain Atom < protocols.analysis.InterfaceAnalyzerMover.missing_hbonds: pymol-style selection for unstat hbond res < select EMPTY_JOB_use_jd2_0000_unsat, < protocols.analysis.InterfaceAnalyzerMover: Computing Shape Complementarity Score... < protocols.analysis.InterfaceAnalyzerMover: Upstream chain(s) numbers: 1, 2, 4, < protocols.analysis.InterfaceAnalyzerMover: Downstream chain(s) numbers: 3, < protocols.analysis.InterfaceAnalyzerMover.interface_selection: pymol-style selection for interface res < select EMPTY_JOB_use_jd2_0000_interface, /EMPTY_JOB_use_jd2_0000//A/78+90+92+94+110+111+112+113+114+ + /EMPTY_JOB_use_jd2_0000//D/310+324+342+343+344+345+ < EMPTY_JOB_use_jd2_0000: TOTAL SASA: 27816 < EMPTY_JOB_use_jd2_0000: NUMBER OF RESIDUES: 15 < EMPTY_JOB_use_jd2_0000: AVG RESIDUE ENERGY: -2.26391 < EMPTY_JOB_use_jd2_0000: INTERFACE DELTA SASA: 329.229 < EMPTY_JOB_use_jd2_0000: INTERFACE HYDROPHOBIC SASA: 193.688 < EMPTY_JOB_use_jd2_0000: INTERFACE POLAR SASA: 135.541 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY SUMS: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY DIFFERENCE: -7.39049 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY/INTERFACE DELTA SASA: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY/INTERFACE DELTA SASA: -0.0224478 < EMPTY_JOB_use_jd2_0000: DELTA UNSTAT HBONDS: 0 < EMPTY_JOB_use_jd2_0000: CROSS INTERFACE HBONDS: 2 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY: -2.59064 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY/ SEPARATED INTERFACE ENERGY: 0.350537 < EMPTY_JOB_use_jd2_0000: SHAPE COMPLEMENTARITY VALUE: 0.480208 < apps.public.analysis.SID_ERMS_prediction: Interface B_C: B = -478.461 < core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 < protocols.analysis.InterfaceAnalyzerMover: Using explicit constructor < protocols.analysis.InterfaceAnalyzerMover: Using interface constructor < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: B (B) < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: D (D) < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator Sasa_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceNeighborDefinition_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceDeltaEnergetics_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator NumberHBonds_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator BuriedUnsatisfiedPolars_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: Making an interface set with fixed chains < protocols.analysis.InterfaceAnalyzerMover: Interface set residues total: 42 < protocols.analysis.InterfaceAnalyzerMover: Detecting disulfides in the separated pose. < protocols.analysis.InterfaceAnalyzerMover: Calculating dSASA < protocols.analysis.InterfaceAnalyzerMover: Calculating per-res dSASA data < protocols.analysis.InterfaceAnalyzerMover: included_nres: 235 < protocols.analysis.InterfaceAnalyzerMover: Making hbond ScoreFunction with bb-bb energy method options < core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 4 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 4 and 1 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 1 and 4 < protocols.analysis.InterfaceAnalyzerMover: Computing delta unsat polar residues... < EMPTY_JOB_use_jd2_0000: Residues missing H-bonds: < EMPTY_JOB_use_jd2_0000: Residue Chain Atom < EMPTY_JOB_use_jd2_0000: 440 C NE1 < EMPTY_JOB_use_jd2_0000: 440 C HE1 < EMPTY_JOB_use_jd2_0000: 452 C N < EMPTY_JOB_use_jd2_0000: 452 C H < protocols.analysis.InterfaceAnalyzerMover.missing_hbonds: pymol-style selection for unstat hbond res < select EMPTY_JOB_use_jd2_0000_unsat, /EMPTY_JOB_use_jd2_0000//C/440+440+452+452+ < protocols.analysis.InterfaceAnalyzerMover: Computing Shape Complementarity Score... < protocols.analysis.InterfaceAnalyzerMover: Upstream chain(s) numbers: 1, 2, 3, < protocols.analysis.InterfaceAnalyzerMover: Downstream chain(s) numbers: 4, < protocols.analysis.InterfaceAnalyzerMover.interface_selection: pymol-style selection for interface res < select EMPTY_JOB_use_jd2_0000_interface, /EMPTY_JOB_use_jd2_0000//A/8+9+10+12+30+31+32+33+93+94+95+96+102+104+105+106+107+108+109+110+111+112+113+ + /EMPTY_JOB_use_jd2_0000//C/358+359+360+440+441+442+443+449+450+451+452+453+454+455+456+457+458+459+460+ < EMPTY_JOB_use_jd2_0000: TOTAL SASA: 26325.4 < EMPTY_JOB_use_jd2_0000: NUMBER OF RESIDUES: 42 < EMPTY_JOB_use_jd2_0000: AVG RESIDUE ENERGY: -2.37096 < EMPTY_JOB_use_jd2_0000: INTERFACE DELTA SASA: 1173.18 < EMPTY_JOB_use_jd2_0000: INTERFACE HYDROPHOBIC SASA: 907.901 < EMPTY_JOB_use_jd2_0000: INTERFACE POLAR SASA: 265.278 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY SUMS: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY DIFFERENCE: -42.9576 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY/INTERFACE DELTA SASA: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY/INTERFACE DELTA SASA: -0.0366164 < EMPTY_JOB_use_jd2_0000: DELTA UNSTAT HBONDS: 4 < EMPTY_JOB_use_jd2_0000: CROSS INTERFACE HBONDS: 3 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY: -3.55281 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY/ SEPARATED INTERFACE ENERGY: 0.082705 < EMPTY_JOB_use_jd2_0000: SHAPE COMPLEMENTARITY VALUE: 0.723282 < protocols.analysis.InterfaceAnalyzerMover: Using explicit constructor < protocols.analysis.InterfaceAnalyzerMover: Using interface constructor < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: A (A) < protocols.analysis.InterfaceAnalyzerMover: Ignoring chain: C (C) < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator Sasa_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceNeighborDefinition_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator InterfaceDeltaEnergetics_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator NumberHBonds_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: [ WARNING ] In InterfaceAnalyzerMover, calculator BuriedUnsatisfiedPolars_1 already exists, this is hopefully correct for your purposes < protocols.analysis.InterfaceAnalyzerMover: Making an interface set with fixed chains < protocols.analysis.InterfaceAnalyzerMover: Interface set residues total: 35 < protocols.analysis.InterfaceAnalyzerMover: Detecting disulfides in the separated pose. < protocols.analysis.InterfaceAnalyzerMover: Calculating dSASA < protocols.analysis.InterfaceAnalyzerMover: Calculating per-res dSASA data < protocols.analysis.InterfaceAnalyzerMover: included_nres: 230 < protocols.analysis.InterfaceAnalyzerMover: Making hbond ScoreFunction with bb-bb energy method options < core.scoring.ScoreFunctionFactory: SCOREFUNCTION: ref2015 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 2 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 2 and 3 < protocols.analysis.InterfaceAnalyzerMover: Found Hbond between chains: 3 and 2 < protocols.analysis.InterfaceAnalyzerMover: Computing delta unsat polar residues... < EMPTY_JOB_use_jd2_0000: Residues missing H-bonds: < EMPTY_JOB_use_jd2_0000: Residue Chain Atom < EMPTY_JOB_use_jd2_0000: 210 B NE1 < EMPTY_JOB_use_jd2_0000: 210 B HE1 < protocols.analysis.InterfaceAnalyzerMover.missing_hbonds: pymol-style selection for unstat hbond res < select EMPTY_JOB_use_jd2_0000_unsat, /EMPTY_JOB_use_jd2_0000//B/210+210+ < protocols.analysis.InterfaceAnalyzerMover: Computing Shape Complementarity Score... < protocols.analysis.InterfaceAnalyzerMover: Upstream chain(s) numbers: 1, 2, 4, < protocols.analysis.InterfaceAnalyzerMover: Downstream chain(s) numbers: 3, < protocols.analysis.InterfaceAnalyzerMover.interface_selection: pymol-style selection for interface res < select EMPTY_JOB_use_jd2_0000_interface, /EMPTY_JOB_use_jd2_0000//B/128+129+130+210+211+212+221+222+223+224+225+226+227+228+229+230+ + /EMPTY_JOB_use_jd2_0000//D/244+245+246+247+325+326+327+328+334+336+337+338+339+340+341+342+343+344+345+ < EMPTY_JOB_use_jd2_0000: TOTAL SASA: 26325.4 < EMPTY_JOB_use_jd2_0000: NUMBER OF RESIDUES: 35 < EMPTY_JOB_use_jd2_0000: AVG RESIDUE ENERGY: -2.47457 < EMPTY_JOB_use_jd2_0000: INTERFACE DELTA SASA: 973.608 < EMPTY_JOB_use_jd2_0000: INTERFACE HYDROPHOBIC SASA: 788.107 < EMPTY_JOB_use_jd2_0000: INTERFACE POLAR SASA: 185.501 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY SUMS: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY DIFFERENCE: -35.3551 < EMPTY_JOB_use_jd2_0000: CROSS-INTERFACE ENERGY/INTERFACE DELTA SASA: 0 < EMPTY_JOB_use_jd2_0000: SEPARATED INTERFACE ENERGY/INTERFACE DELTA SASA: -0.0363134 < EMPTY_JOB_use_jd2_0000: DELTA UNSTAT HBONDS: 2 < EMPTY_JOB_use_jd2_0000: CROSS INTERFACE HBONDS: 3 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY: -3.87076 < EMPTY_JOB_use_jd2_0000: HBOND ENERGY/ SEPARATED INTERFACE ENERGY: 0.109483 < EMPTY_JOB_use_jd2_0000: SHAPE COMPLEMENTARITY VALUE: 0.819565 < apps.public.analysis.SID_ERMS_prediction: [ WARNING ] Interfaces A_C and B_D input as symmetric, but size varies by 17.0111 %. Based on the PDB file, there is a high likelihood that the complex type file is incorrect. It is recommended that you adjust the complex type file to remove the symmetry. < apps.public.analysis.SID_ERMS_prediction: Interface A_C: B = 170.135 < apps.public.analysis.SID_ERMS_prediction: B values read in from structure < apps.public.analysis.SID_ERMS_prediction: Acceleration energies and ERMS read in from file < apps.public.analysis.SID_ERMS_prediction: Steepness = 0.0025 < apps.public.analysis.SID_ERMS_prediction: ERMS simulation complete < apps.public.analysis.SID_ERMS_prediction: RMSE = 0.137739 < apps.public.analysis.SID_ERMS_prediction: Output results complete. --- > > ERROR: Assertion `( m_.find( sid ) == m_.end() ) || ( *( m_.find( sid )->second ) == key )` failed. > ERROR:: Exit from: src/utility/keys/KeyLookup.hh line: 357 > > > > AN INTERNAL ERROR HAS OCCURED. PLEASE SEE THE CONTENTS OF ROSETTA_CRASH.log FOR DETAILS. > > > SID_ERMS_prediction.default.linuxclangrelease_debug_no_symbols: src/utility/keys/KeyLookup.hh:357: static void utility::keys::KeyLookup<utility::options::OptionKey>::insert(const std::string &, const Key_ &) [K = utility::options::OptionKey]: Assertion `( ( m_.find( sid ) == m_.end() ) || ( *( m_.find( sid )->second ) == key ) ) || handle_assert_failure( "( m_.find( sid ) == m_.end() ) || ( *( m_.find( sid )->second ) == key )", "src/utility/keys/KeyLookup.hh", 357 )' failed. Only in /home/benchmark/working_dir/commits:20656/SID_ERMS_prediction: ROSETTA_CRASH.log Only in /home/benchmark/working_dir/commits:20656/SID_ERMS_prediction: .test_did_not_run.log Compare(...): Marking as "Script failed" due to presense of .test_did_not_run.log or .test_got_timeout_kill.log file!