Task 38580352
| Name | JNK1_A20_A33_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND8123_0 |
| Workunit | 31545195 |
| Created | 11 Dec 2025, 14:29:19 UTC |
| Sent | 11 Dec 2025, 14:29:28 UTC |
| Report deadline | 16 Dec 2025, 14:29:28 UTC |
| Received | 13 Dec 2025, 19:23:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637469 |
| Run time | 2 days 4 hours 26 min 51 sec |
| CPU time | 2 days 4 hours 22 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,520.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 647.90 MB |
| Peak swap size | 10.04 GB |
| Peak disk usage | 3.49 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:30:11 (24284): wrapper (7.9.26016): starting
15:30:11 (24284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33_equil.pdb
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33_mdlambda.pdb
QB_A20_A33_min.pdb
QB_A20_A33_npt.pdb
QB_A20_A33_out_merged_nowater.pdb
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
QB_A20_A33_therm.pdb
run.bat
run.sh
15:30:12 (24284): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:30:12 (24284): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'X:\BOINC_Data\02_9002\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Running command pip subprocess to install build dependencies
Using pip 24.3.1 from X:\BOINC_Data\02_9002\slots\2\Lib\site-packages\pip (python 3.11)
Collecting setuptools
Obtaining dependency information for setuptools from https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-py3-none-any.whl.metadata
Using cached setuptools-80.9.0-py3-none-any.whl.metadata (6.6 kB)
Collecting setuptools-scm>=8
Obtaining dependency information for setuptools-scm>=8 from https://files.pythonhosted.org/packages/3d/ea/ac2bf868899d0d2e82ef72d350d97a846110c709bacf2d968431576ca915/setuptools_scm-9.2.2-py3-none-any.whl.metadata
Using cached setuptools_scm-9.2.2-py3-none-any.whl.metadata (7.7 kB)
Collecting packaging>=20 (from setuptools-scm>=8)
Obtaining dependency information for packaging>=20 from https://files.pythonhosted.org/packages/20/12/38679034af332785aac8774540895e234f4d07f7545804097de4b666afd8/packaging-25.0-py3-none-any.whl.metadata
Using cached packaging-25.0-py3-none-any.whl.metadata (3.3 kB)
Using cached setuptools-80.9.0-py3-none-any.whl (1.2 MB)
Using cached setuptools_scm-9.2.2-py3-none-any.whl (62 kB)
Using cached packaging-25.0-py3-none-any.whl (66 kB)
Installing collected packages: setuptools, packaging, setuptools-scm
Creating X:\BOINC_Data\02_9002\slots\2\pip-build-env-p1p8jeqy\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
X:\BOINC_Data\02_9002\slots\2\pip-build-env-p1p8jeqy\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:51: UserWarning: version of None already set
warnings.warn(self.message)
running egg_info
writing atom_openmm.egg-info\PKG-INFO
writing dependency_links to atom_openmm.egg-info\dependency_links.txt
writing entry points to atom_openmm.egg-info\entry_points.txt
writing requirements to atom_openmm.egg-info\requires.txt
writing top-level names to atom_openmm.egg-info\top_level.txt
listing git files failed - pretending there aren't any
reading manifest file 'atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'atom_openmm.egg-info\SOURCES.txt'
Running command Preparing metadata (pyproject.toml)
X:\BOINC_Data\02_9002\slots\2\pip-build-env-p1p8jeqy\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:51: UserWarning: version of None already set
warnings.warn(self.message)
running dist_info
creating X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm.egg-info
writing X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm.egg-info\PKG-INFO
writing dependency_links to X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm.egg-info\dependency_links.txt
writing entry points to X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm.egg-info\entry_points.txt
writing requirements to X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm.egg-info\requires.txt
writing top-level names to X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm.egg-info\top_level.txt
writing manifest file 'X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm.egg-info\SOURCES.txt'
creating 'X:\BOINC_Data\02_9002\slots\2\pip-modern-metadata-qaf9gsel\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
X:\BOINC_Data\02_9002\slots\2\pip-build-env-p1p8jeqy\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:51: UserWarning: version of None already set
warnings.warn(self.message)
running bdist_wheel
running build
running build_py
creating build\lib\atom_openmm
copying atom_openmm\abfe_explicit.py -> build\lib\atom_openmm
copying atom_openmm\abfe_production.py -> build\lib\atom_openmm
copying atom_openmm\abfe_structprep.py -> build\lib\atom_openmm
copying atom_openmm\async_re.py -> build\lib\atom_openmm
copying atom_openmm\gibbs_sampling.py -> build\lib\atom_openmm
copying atom_openmm\local_openmm_transport.py -> build\lib\atom_openmm
copying atom_openmm\make_atm_system_from_amber.py -> build\lib\atom_openmm
copying atom_openmm\make_atm_system_from_pdb.py -> build\lib\atom_openmm
copying atom_openmm\make_atm_system_from_rcpt_lig.py -> build\lib\atom_openmm
copying atom_openmm\ommreplica.py -> build\lib\atom_openmm
copying atom_openmm\ommsystem.py -> build\lib\atom_openmm
copying atom_openmm\ommworker.py -> build\lib\atom_openmm
copying atom_openmm\openmm_async_re.py -> build\lib\atom_openmm
copying atom_openmm\rbfe_explicit.py -> build\lib\atom_openmm
copying atom_openmm\rbfe_production.py -> build\lib\atom_openmm
copying atom_openmm\rbfe_structprep.py -> build\lib\atom_openmm
copying atom_openmm\temperatureRE_explicit.py -> build\lib\atom_openmm
copying atom_openmm\transport.py -> build\lib\atom_openmm
copying atom_openmm\uwham.py -> build\lib\atom_openmm
copying atom_openmm\__init__.py -> build\lib\atom_openmm
creating build\lib\atom_openmm\utils
copying atom_openmm\utils\AtomUtils.py -> build\lib\atom_openmm\utils
copying atom_openmm\utils\config.py -> build\lib\atom_openmm\utils
copying atom_openmm\utils\singal_guard.py -> build\lib\atom_openmm\utils
copying atom_openmm\utils\timer.py -> build\lib\atom_openmm\utils
copying atom_openmm\utils\__init__.py -> build\lib\atom_openmm\utils
running egg_info
writing atom_openmm.egg-info\PKG-INFO
writing dependency_links to atom_openmm.egg-info\dependency_links.txt
writing entry points to atom_openmm.egg-info\entry_points.txt
writing requirements to atom_openmm.egg-info\requires.txt
writing top-level names to atom_openmm.egg-info\top_level.txt
listing git files failed - pretending there aren't any
reading manifest file 'atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'atom_openmm.egg-info\SOURCES.txt'
copying atom_openmm\utils\logging.conf -> build\lib\atom_openmm\utils
installing to build\bdist.win-amd64\wheel
running install
running install_lib
creating build\bdist.win-amd64\wheel
creating build\bdist.win-amd64\wheel\atom_openmm
copying build\lib\atom_openmm\abfe_explicit.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\abfe_production.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\abfe_structprep.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\async_re.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\gibbs_sampling.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\local_openmm_transport.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\make_atm_system_from_amber.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\make_atm_system_from_pdb.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\make_atm_system_from_rcpt_lig.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\ommreplica.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\ommsystem.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\ommworker.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\openmm_async_re.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\rbfe_explicit.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\rbfe_production.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\rbfe_structprep.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\temperatureRE_explicit.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\transport.py -> build\bdist.win-amd64\wheel\.\atom_openmm
creating build\bdist.win-amd64\wheel\atom_openmm\utils
copying build\lib\atom_openmm\utils\AtomUtils.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\config.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\logging.conf -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\singal_guard.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\timer.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\__init__.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\uwham.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\__init__.py -> build\bdist.win-amd64\wheel\.\atom_openmm
running install_egg_info
Copying atom_openmm.egg-info to build\bdist.win-amd64\wheel\.\atom_openmm-8.4.0-py3.11.egg-info
running install_scripts
creating build\bdist.win-amd64\wheel\atom_openmm-8.4.0.dist-info\WHEEL
creating 'X:\BOINC_Data\02_9002\slots\2\pip-wheel-yhg37ey6\.tmp-vztgkm1k\atom_openmm-8.4.0-py3-none-any.whl' and adding 'build\bdist.win-amd64\wheel' to it
adding 'atom_openmm/__init__.py'
adding 'atom_openmm/abfe_explicit.py'
adding 'atom_openmm/abfe_production.py'
adding 'atom_openmm/abfe_structprep.py'
adding 'atom_openmm/async_re.py'
adding 'atom_openmm/gibbs_sampling.py'
adding 'atom_openmm/local_openmm_transport.py'
adding 'atom_openmm/make_atm_system_from_amber.py'
adding 'atom_openmm/make_atm_system_from_pdb.py'
adding 'atom_openmm/make_atm_system_from_rcpt_lig.py'
adding 'atom_openmm/ommreplica.py'
adding 'atom_openmm/ommsystem.py'
adding 'atom_openmm/ommworker.py'
adding 'atom_openmm/openmm_async_re.py'
adding 'atom_openmm/rbfe_explicit.py'
adding 'atom_openmm/rbfe_production.py'
adding 'atom_openmm/rbfe_structprep.py'
adding 'atom_openmm/temperatureRE_explicit.py'
adding 'atom_openmm/transport.py'
adding 'atom_openmm/uwham.py'
adding 'atom_openmm/utils/AtomUtils.py'
adding 'atom_openmm/utils/__init__.py'
adding 'atom_openmm/utils/config.py'
adding 'atom_openmm/utils/logging.conf'
adding 'atom_openmm/utils/singal_guard.py'
adding 'atom_openmm/utils/timer.py'
adding 'atom_openmm-8.4.0.dist-info/licenses/LICENSE'
adding 'atom_openmm-8.4.0.dist-info/METADATA'
adding 'atom_openmm-8.4.0.dist-info/WHEEL'
adding 'atom_openmm-8.4.0.dist-info/entry_points.txt'
adding 'atom_openmm-8.4.0.dist-info/top_level.txt'
adding 'atom_openmm-8.4.0.dist-info/RECORD'
removing build\bdist.win-amd64\wheel
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'X:\BOINC_Data\02_9002\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835592} normal block at 0x000001AA99CEDC10, 8 bytes long.
Data: < > 00 00 C5 99 AA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001AA99CDD810, 1080 bytes long.
Data: <L \ > 4C 88 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AA99CE1750, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:16:45 (21564): wrapper (7.9.26016): starting
21:16:45 (21564): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:19:08 (21564): C:/Windows/system32/cmd.exe exited; CPU time 82800.640625
20:19:08 (21564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1727276757 bytes.
Dumping objects ->
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Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3850232} normal block at 0x0000020DBBC2D630, 8 bytes long.
Data: < ¼ > 00 00 19 BC 0D 02 00 00
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Data: <hiû > 68 69 C3 BB 0D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020DBBC31690, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000020DBBC36240, 16 bytes long.
Data: <@iû > 40 69 C3 BB 0D 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000020DBBC36940, 992 bytes long.
Data: <@bû û > 40 62 C3 BB 0D 02 00 00 90 16 C3 BB 0D 02 00 00
{90} normal block at 0x0000020DBBC31330, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000020DBBC2E080, 16 bytes long.
Data: < » > 10 04 C2 BB 0D 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000020DBBC20410, 40 bytes long.
Data: < à» 0 û > 80 E0 C2 BB 0D 02 00 00 30 13 C3 BB 0D 02 00 00
{67} normal block at 0x0000020DBBC2D680, 16 bytes long.
Data: < êtªö > 80 EA 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020DBBC2D590, 16 bytes long.
Data: <@étªö > 40 E9 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020DBBC2DEF0, 16 bytes long.
Data: <øWqªö > F8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020DBBC2DEA0, 16 bytes long.
Data: <ØWqªö > D8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020DBBC2D4F0, 16 bytes long.
Data: <P qªö > 50 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020DBBC2DCC0, 16 bytes long.
Data: <0 qªö > 30 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020DBBC2DAE0, 16 bytes long.
Data: <à qªö > E0 02 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020DBBC2DC70, 16 bytes long.
Data: < qªö > 10 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020DBBC2DDB0, 16 bytes long.
Data: <p qªö > 70 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000020DBBC2DD10, 16 bytes long.
Data: < Àoªö > 18 C0 6F AA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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