Task 38384802
| Name | hif2a_A11_A18_r0_3-QUICO_ATM_AF_04_Benchmark_hif2a_v3-9-10-RND1830_2 |
| Workunit | 31438401 |
| Created | 13 Feb 2025, 15:23:06 UTC |
| Sent | 13 Feb 2025, 15:23:12 UTC |
| Report deadline | 18 Feb 2025, 15:23:12 UTC |
| Received | 26 Feb 2025, 12:30:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | -226 (0xFFFFFF1E) ERR_TOO_MANY_EXITS |
| Computer ID | 536599 |
| Run time | 1 min 44 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,442.62 GFLOPS |
| Application version | ATMML: Free energy with neural networks v1.01 (cuda1121) windows_x86_64 |
| Peak working set size | 22.69 MB |
| Peak swap size | 12.57 MB |
| Peak disk usage | 13.41 GB |
Stderr output
<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> too many exit(0)s</message> <stderr_txt> 20:14:22 (21804): wrapper (7.9.26016): starting 20:14:22 (21804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) aceforce_dft_v0.4.ckpt Acellera-AToM-OpenMM-gitrepo/ Acellera-AToM-OpenMM-gitrepo/openmm_async_re.py Acellera-AToM-OpenMM-gitrepo/ommworker.py Acellera-AToM-OpenMM-gitrepo/gibbs_sampling.py Acellera-AToM-OpenMM-gitrepo/sync/ Acellera-AToM-OpenMM-gitrepo/sync/__init__.py Acellera-AToM-OpenMM-gitrepo/sync/atm.py Acellera-AToM-OpenMM-gitrepo/sync/worker.py Acellera-AToM-OpenMM-gitrepo/README.md Acellera-AToM-OpenMM-gitrepo/temperatureRE_explicit.py Acellera-AToM-OpenMM-gitrepo/local_openmm_transport.py Acellera-AToM-OpenMM-gitrepo/transport.py Acellera-AToM-OpenMM-gitrepo/LICENSE Acellera-AToM-OpenMM-gitrepo/setup.py Acellera-AToM-OpenMM-gitrepo/examples/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/temoa-g1-g4/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/temoa-g1-g4/README.md Acellera-AToM-OpenMM-gitrepo/examples/RBFE/temoa-g1-g4/mintherm.py Acellera-AToM-OpenMM-gitrepo/examples/RBFE/temoa-g1-g4/npt.py Acellera-AToM-OpenMM-gitrepo/examples/RBFE/temoa-g1-g4/temoa-g1-g4.prmtop Acellera-AToM-OpenMM-gitrepo/examples/RBFE/temoa-g1-g4/temoa-g1-g4.inpcrd Acellera-AToM-OpenMM-gitrepo/examples/RBFE/temoa-g1-g4/temoa-g1-g4_asyncre.cntl Acellera-AToM-OpenMM-gitrepo/examples/RBFE/temoa-g1-g4/equil.py Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1H1S.sdf Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1OIY.sdf Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1H1Q.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1H1R.sdf Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1H1R.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1H1Q.sdf Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1OI9.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1OIU.sdf Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1OI9.sdf Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1OIY.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1OIU.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/ligands/1H1S.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/receptor/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/receptor/cdk2.pdb Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/README.md Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/scripts/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/scripts/setup-settings.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/scripts/setup-atm.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/scripts/run_template.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/scripts/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/scripts/asyncre_template.cntl Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/scripts/free_energies_template.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/scripts/prep_template.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/cdk2/scripts/analyze.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/TYK2_m01_m04/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/TYK2_m01_m04/TYK2_m01_m04_asyncre.cntl Acellera-AToM-OpenMM-gitrepo/examples/RBFE/TYK2_m01_m04/TYK2_m01_m04.prmtop Acellera-AToM-OpenMM-gitrepo/examples/RBFE/TYK2_m01_m04/TYK2_m01_m04.inpcrd Acellera-AToM-OpenMM-gitrepo/examples/RBFE/TYK2_m01_m04/README.md Acellera-AToM-OpenMM-gitrepo/examples/RBFE/TYK2_m01_m04/nodefile Acellera-AToM-OpenMM-gitrepo/examples/RBFE/TYK2_m01_m04/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/examples/RBFE/TYK2_m01_m04/TYK2_m01_m04.pdb Acellera-AToM-OpenMM-gitrepo/examples/RBFE/TYK2_m01_m04/analyze.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/README.md Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/ligands/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/ligands/2d.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/ligands/2e.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/ligands/3a.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/ligands/3b.mol2 Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/runopenmm Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/mintherm_template.py Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/asyncre_template.cntl Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/nodefile Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/run_template.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/analyze.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/equil_template.py Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/free_energies_template.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/setup-settings.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/setup-atm.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/scripts/prep_template.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/receptor/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/eralpha/receptor/eralpha.pdb Acellera-AToM-OpenMM-gitrepo/examples/RBFE/scripts/ Acellera-AToM-OpenMM-gitrepo/examples/RBFE/scripts/analyze.sh Acellera-AToM-OpenMM-gitrepo/examples/RBFE/scripts/runopenmm Acellera-AToM-OpenMM-gitrepo/examples/RBFE/scripts/nodefile Acellera-AToM-OpenMM-gitrepo/examples/RBFE/scripts/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/examples/ABFE/ Acellera-AToM-OpenMM-gitrepo/examples/ABFE/temoa-g1/ Acellera-AToM-OpenMM-gitrepo/examples/ABFE/temoa-g1/equil.py Acellera-AToM-OpenMM-gitrepo/examples/ABFE/temoa-g1/README.md Acellera-AToM-OpenMM-gitrepo/examples/ABFE/temoa-g1/temoa-g1.prmtop Acellera-AToM-OpenMM-gitrepo/examples/ABFE/temoa-g1/temoa-g1.inpcrd Acellera-AToM-OpenMM-gitrepo/examples/ABFE/temoa-g1/mdlambda.py Acellera-AToM-OpenMM-gitrepo/examples/ABFE/temoa-g1/mintherm.py Acellera-AToM-OpenMM-gitrepo/examples/ABFE/temoa-g1/temoa-g1_asyncre.cntl Acellera-AToM-OpenMM-gitrepo/examples/ABFE/temoa-g1/npt.py Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/ Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/ Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/runopenmm Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/asyncre_template.cntl Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/prep_template.sh Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/analyze.sh Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/mdlambda_template.py Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/free_energies_template.sh Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/setup-atm.sh Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/mintherm_template.py Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/run_template.sh Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/setup-settings.sh Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/nodefile Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/scripts/equil_template.py Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/README.md Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/receptor/ Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/receptor/fkbp.pdb Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/ligands/ Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/ligands/dmso.mol2 Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/ligands/but.mol2 Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/ligands/dss.mol2 Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/ligands/dap.mol2 Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/ligands/thi.mol2 Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/ligands/dapp.mol2 Acellera-AToM-OpenMM-gitrepo/examples/ABFE/fkbp/ligands/prop.mol2 Acellera-AToM-OpenMM-gitrepo/examples/ABFE/scripts/ Acellera-AToM-OpenMM-gitrepo/examples/ABFE/scripts/nodefile Acellera-AToM-OpenMM-gitrepo/examples/ABFE/scripts/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/examples/ABFE/scripts/runopenmm Acellera-AToM-OpenMM-gitrepo/examples/ABFE/scripts/analyze.sh Acellera-AToM-OpenMM-gitrepo/examples/README.md Acellera-AToM-OpenMM-gitrepo/examples/scripts/ Acellera-AToM-OpenMM-gitrepo/examples/scripts/nodefile Acellera-AToM-OpenMM-gitrepo/examples/scripts/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/examples/scripts/runopenmm Acellera-AToM-OpenMM-gitrepo/examples/scripts/analyze.sh Acellera-AToM-OpenMM-gitrepo/rbfe_structprep.py Acellera-AToM-OpenMM-gitrepo/rbfe_explicit.py Acellera-AToM-OpenMM-gitrepo/ommreplica.py Acellera-AToM-OpenMM-gitrepo/atom_nnp_wrapper.py Acellera-AToM-OpenMM-gitrepo/abfe_structprep.py Acellera-AToM-OpenMM-gitrepo/rbfe_explicit_sync.py Acellera-AToM-OpenMM-gitrepo/.github/ Acellera-AToM-OpenMM-gitrepo/.github/workflows/ Acellera-AToM-OpenMM-gitrepo/.github/workflows/publish.yml Acellera-AToM-OpenMM-gitrepo/environment.yml Acellera-AToM-OpenMM-gitrepo/utils/ Acellera-AToM-OpenMM-gitrepo/utils/logging.conf Acellera-AToM-OpenMM-gitrepo/utils/timer.py Acellera-AToM-OpenMM-gitrepo/utils/__init__.py Acellera-AToM-OpenMM-gitrepo/utils/singal_guard.py Acellera-AToM-OpenMM-gitrepo/utils/AtomUtils.py Acellera-AToM-OpenMM-gitrepo/rbfe_explicit_zrestr.py Acellera-AToM-OpenMM-gitrepo/ommsystem.py Acellera-AToM-OpenMM-gitrepo/abfe_explicit_zrestr.py Acellera-AToM-OpenMM-gitrepo/test/ Acellera-AToM-OpenMM-gitrepo/test/regression_test/ Acellera-AToM-OpenMM-gitrepo/test/regression_test/run_test.sh Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/ Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A08_A07/ Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A08_A07/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A08_A07/QB_A08_A07_asyncre.cntl Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A08_A07/nodefile Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A08_A07/QB_A08_A07.prmtop Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A08_A07/QB_A08_A07.inpcrd Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A08_A07/analyze.sh Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A16_A06/ Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A16_A06/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A16_A06/nodefile Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A16_A06/analyze.sh Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A16_A06/QB_A16_A06.inpcrd Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A16_A06/QB_A16_A06.prmtop Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A16_A06/QB_A16_A06_asyncre.cntl Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A15_A14/ Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A15_A14/uwham_analysis.R Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A15_A14/analyze.sh Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A15_A14/QB_A15_A14.prmtop Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A15_A14/QB_A15_A14.inpcrd Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A15_A14/QB_A15_A14_asyncre.cntl Acellera-AToM-OpenMM-gitrepo/test/regression_test/inputs/QB_A15_A14/nodefile Acellera-AToM-OpenMM-gitrepo/test/regression_test/README Acellera-AToM-OpenMM-gitrepo/abfe_explicit.py atom.tar QB_A11_A18_0.xml QB_A11_A18_asyncre.cntl QB_A11_A18.inpcrd QB_A11_A18.prmtop run_27_01_2025_13_03_63380e76/ run_27_01_2025_13_03_63380e76/A11_A18/ run_27_01_2025_13_03_63380e76/A11_A18/build_1/ run_27_01_2025_13_03_63380e76/A11_A18/run_27_01_2025_12_59_1d53a187/ run_27_01_2025_13_03_63380e76/A11_A18/.cache/ run_27_01_2025_13_03_63380e76/A11_A18/.cache/fontconfig/ run_27_01_2025_13_03_63380e76/A11_A18/.cache/matplotlib/ run_27_01_2025_13_03_63380e76/A11_A18/.config/ run_27_01_2025_13_03_63380e76/A11_A18/.config/matplotlib/ run_27_01_2025_13_03_63380e76/A11_A18/.htmd/ run_27_01_2025_13_03_63380e76/A11_A18/scratch/ run.bat run.sh 04:03:24 (21804): Library/usr/bin/tar.exe exited; CPU time 0.312500 04:03:24 (21804): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) DEPRECATION: Loading egg at d:\programdata\boinc\slots\0\lib\site-packages\openmmtorch-1.0-py3.11-win-amd64.egg is deprecated. pip 24.3 will enforce this behaviour change. A possible replacement is to use pip for package installation.. Discussion can be found at https://github.com/pypa/pip/issues/12330 DEPRECATION: Loading egg at d:\programdata\boinc\slots\0\lib\site-packages\openmmtorch-1.0-py3.11-win-amd64.egg is deprecated. pip 24.3 will enforce this behaviour change. A possible replacement is to use pip for package installation.. Discussion can be found at https://github.com/pypa/pip/issues/12330 Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. [W output_modules.py:45] Warning: CUDA graph capture will lock the batch to the current number of samples (2). Changing this will result in a crash (function ) [W C:\cb\pytorch_1000000000000\work\third_party\nvfuser\csrc\graph_fuser.cpp:108] Warning: operator () profile_node %1201 : int[] = prim::profile_ivalue(%dims.28) does not have profile information (function operator ()) [W output_modules.py:45] Warning: CUDA graph capture will lock the batch to the current number of samples (2). Changing this will result in a crash (function ) </stderr_txt> ]]>
©2025 Universitat Pompeu Fabra