Task 38580273

Name JNK1_A09_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND6156_0
Workunit 31545138
Created 11 Dec 2025, 14:24:27 UTC
Sent 11 Dec 2025, 14:24:29 UTC
Report deadline 16 Dec 2025, 14:24:29 UTC
Received 13 Dec 2025, 21:42:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643181
Run time 2 days 6 hours 58 min 6 sec
CPU time 2 days 6 hours 51 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 34,104.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.38 MB
Peak swap size 10.01 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:25:23 (15652): wrapper (7.9.26016): starting
15:25:23 (15652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37_out_merged_nowater.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
15:25:25 (15652): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:25 (15652): 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_9122\slots\0\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_9122\slots\0\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_9122\slots\0\pip-build-env-pxcs5zz5\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_9122\slots\0\pip-build-env-pxcs5zz5\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_9122\slots\0\pip-build-env-pxcs5zz5\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_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm.egg-info
  writing X:\BOINC_DATA\02_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm.egg-info\PKG-INFO
  writing dependency_links to X:\BOINC_DATA\02_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm.egg-info\dependency_links.txt
  writing entry points to X:\BOINC_DATA\02_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm.egg-info\entry_points.txt
  writing requirements to X:\BOINC_DATA\02_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm.egg-info\requires.txt
  writing top-level names to X:\BOINC_DATA\02_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm.egg-info\top_level.txt
  writing manifest file 'X:\BOINC_DATA\02_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm.egg-info\SOURCES.txt'
  listing git files failed - pretending there aren't any
  reading manifest file 'X:\BOINC_DATA\02_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm.egg-info\SOURCES.txt'
  reading manifest template 'MANIFEST.in'
  adding license file 'LICENSE'
  writing manifest file 'X:\BOINC_DATA\02_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm.egg-info\SOURCES.txt'
  creating 'X:\BOINC_DATA\02_9122\slots\0\pip-modern-metadata-qzkcb7as\atom_openmm-8.4.0.dist-info'
  Running command Building wheel for atom-openmm (pyproject.toml)
  X:\BOINC_DATA\02_9122\slots\0\pip-build-env-pxcs5zz5\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_9122\slots\0\pip-wheel-ar1qwirg\.tmp-s4dryzco\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_9122\slots\0\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) : {3835563} normal block at 0x000001AB5070DBD0, 8 bytes long.
 Data: <  mP    > 00 00 6D 50 AB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001AB524D4790, 1080 bytes long.
 Data: < Z              > 20 5A 00 00 CD CD CD CD 10 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AB50702B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:09:34 (26852): wrapper (7.9.26016): starting
21:09:34 (26852): 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_9122\slots\0\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
22:37:26 (26852): C:/Windows/system32/cmd.exe exited; CPU time 91515.734375
22:37:26 (26852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1651222163 bytes.
Dumping objects ->
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{267} normal block at 0x00000246E3B95E80, 16 bytes long.
 Data: <&#160;w&#185;&#227;F           > A0 77 B9 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000246E3B96100, 16 bytes long.
 Data: <xw&#185;&#227;F           > 78 77 B9 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000246E3B965B0, 16 bytes long.
 Data: <Pw&#185;&#227;F           > 50 77 B9 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000246E3B95C50, 16 bytes long.
 Data: <&#240;s&#185;&#227;F           > F0 73 B9 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000246E3B973F0, 40 bytes long.
 Data: <P\&#185;&#227;F    &#208;&#147;&#229;F   > 50 5C B9 E3 46 02 00 00 90 D0 93 E5 46 02 00 00 
{261} normal block at 0x00000246E3B95BB0, 16 bytes long.
 Data: <0w&#185;&#227;F           > 30 77 B9 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000246E3B96330, 16 bytes long.
 Data: < w&#185;&#227;F           > 08 77 B9 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000246E3B90C90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000246E3B96880, 16 bytes long.
 Data: <&#224;v&#185;&#227;F           > E0 76 B9 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000246E3B976E0, 992 bytes long.
 Data: < h&#185;&#227;F     &#185;&#227;F   > 80 68 B9 E3 46 02 00 00 90 0C B9 E3 46 02 00 00 
{93} normal block at 0x00000246E3B90990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000246E3B8BD20, 16 bytes long.
 Data: <&#208;#&#185;&#227;F           > D0 23 B9 E3 46 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000246E3B923D0, 40 bytes long.
 Data: < &#189;&#184;&#227;F    	&#185;&#227;F   > 20 BD B8 E3 46 02 00 00 90 09 B9 E3 46 02 00 00 
{70} normal block at 0x00000246E3B8BF00, 16 bytes long.
 Data: < &#234; &#202;&#247;           > 80 EA 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000246E3B8B9B0, 16 bytes long.
 Data: <@&#233; &#202;&#247;           > 40 E9 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000246E3B8BA50, 16 bytes long.
 Data: <&#248;W~&#202;&#247;           > F8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000246E3B8B4B0, 16 bytes long.
 Data: <&#216;W~&#202;&#247;           > D8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000246E3B8B190, 16 bytes long.
 Data: <P ~&#202;&#247;           > 50 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000246E3B8BFF0, 16 bytes long.
 Data: <0 ~&#202;&#247;           > 30 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000246E3B8B140, 16 bytes long.
 Data: <&#224; ~&#202;&#247;           > E0 02 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000246E3B8B230, 16 bytes long.
 Data: <  ~&#202;&#247;           > 10 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000246E3B8B280, 16 bytes long.
 Data: <p ~&#202;&#247;           > 70 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000246E3B8BE60, 16 bytes long.
 Data: < &#192;|&#202;&#247;           > 18 C0 7C CA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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