Task 38584566

Name PFKFB3_A33_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND3563_0
Workunit 31548119
Created 17 Dec 2025, 18:32:46 UTC
Sent 17 Dec 2025, 18:32:52 UTC
Report deadline 22 Dec 2025, 18:32:52 UTC
Received 21 Dec 2025, 13:24:13 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 619020
Run time 14 hours 39 min 12 sec
CPU time 13 hours 48 min 48 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,051.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.98 MB
Peak swap size 6.86 GB
Peak disk usage 4.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
19:51:35 (18588): wrapper (7.9.26016): starting
19:51:35 (18588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A37_0.pdb
QB_A33_A37_0.xml
QB_A33_A37_equil.pdb
QB_A33_A37.inpcrd
QB_A33_A37_input.yaml
QB_A33_A37_mdlambda.pdb
QB_A33_A37_min.pdb
QB_A33_A37_npt.pdb
QB_A33_A37.pdb
QB_A33_A37.prmtop
QB_A33_A37_sys.xml
QB_A33_A37_therm.pdb
run.bat
run.sh
19:51:38 (18588): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:51:38 (18588): 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 'H:\BOINC\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 H:\BOINC\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
    Downloading 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)
  Downloading 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 H:\BOINC\slots\0\pip-build-env-y9ute_u7\overlay\Scripts
  Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
  Running command Getting requirements to build wheel
  H:\BOINC\slots\0\pip-build-env-y9ute_u7\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)
  H:\BOINC\slots\0\pip-build-env-y9ute_u7\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 H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info
  writing H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\PKG-INFO
  writing dependency_links to H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\dependency_links.txt
  writing entry points to H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\entry_points.txt
  writing requirements to H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\requires.txt
  writing top-level names to H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\top_level.txt
  writing manifest file 'H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\SOURCES.txt'
  listing git files failed - pretending there aren't any
  reading manifest file 'H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\SOURCES.txt'
  reading manifest template 'MANIFEST.in'
  adding license file 'LICENSE'
  writing manifest file 'H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\SOURCES.txt'
  creating 'H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm-8.4.0.dist-info'
  Running command Building wheel for atom-openmm (pyproject.toml)
  H:\BOINC\slots\0\pip-build-env-y9ute_u7\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 'H:\BOINC\slots\0\pip-wheel-1a85n565\.tmp-e7im2xvp\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 'H:\BOINC\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.
18:33:54 (13844): wrapper (7.9.26016): starting
18:33:54 (13844): 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 "H:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849905} normal block at 0x0000023F2F0B8B60, 8 bytes long.
 Data: <   0?   > 00 00 A3 30 3F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x0000023F2F1115B0, 1080 bytes long.
 Data: < M              > A4 4D 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023F2F0C3410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:02:42 (15296): wrapper (7.9.26016): starting
15:02:42 (15296): 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 "H:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
19:57:54 (15296): C:/Windows/system32/cmd.exe exited; CPU time 16601.453125
19:57:54 (15296): app exit status: 0x40010004
19:57:54 (15296): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 309055132 bytes.
Dumping objects ->
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{3849908} normal block at 0x000001A07FB20AC0, 140 bytes long.
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 Data: < Y&#173; &#160;           > 90 59 AD 7F A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A07FAD45E0, 16 bytes long.
 Data: <hY&#173; &#160;           > 68 59 AD 7F A0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A07FAD4F90, 16 bytes long.
 Data: <@Y&#173; &#160;           > 40 59 AD 7F A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A07FAD4A90, 16 bytes long.
 Data: <&#160;&#206;&#172; &#160;           > A0 CE AC 7F A0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A07FACCEA0, 40 bytes long.
 Data: < J&#173; &#160;    	W &#160;   > 90 4A AD 7F A0 01 00 00 20 09 57 01 A0 01 00 00 
{265} normal block at 0x000001A07FAD5210, 16 bytes long.
 Data: < Y&#173; &#160;           > 20 59 AD 7F A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A07FAD46D0, 16 bytes long.
 Data: <&#248;X&#173; &#160;           > F8 58 AD 7F A0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A07FACE320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001A07FAD5030, 16 bytes long.
 Data: <&#208;X&#173; &#160;           > D0 58 AD 7F A0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A07FAD58D0, 992 bytes long.
 Data: <0P&#173; &#160;    &#227;&#172; &#160;   > 30 50 AD 7F A0 01 00 00 20 E3 AC 7F A0 01 00 00 
{97} normal block at 0x000001A07FACD720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001A07FAC8750, 16 bytes long.
 Data: <`&#208;&#172; &#160;           > 60 D0 AC 7F A0 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001A07FACD060, 40 bytes long.
 Data: <P&#135;&#172; &#160;    &#215;&#172; &#160;   > 50 87 AC 7F A0 01 00 00 20 D7 AC 7F A0 01 00 00 
{74} normal block at 0x000001A07FAC82F0, 16 bytes long.
 Data: < &#234;s&#186;&#246;           > 80 EA 73 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A07FAC7FD0, 16 bytes long.
 Data: <@&#233;s&#186;&#246;           > 40 E9 73 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A07FAC8C50, 16 bytes long.
 Data: <&#248;Wp&#186;&#246;           > F8 57 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A07FAC7F30, 16 bytes long.
 Data: <&#216;Wp&#186;&#246;           > D8 57 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A07FAC8610, 16 bytes long.
 Data: <P p&#186;&#246;           > 50 04 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A07FAC8AC0, 16 bytes long.
 Data: <0 p&#186;&#246;           > 30 04 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A07FAC84D0, 16 bytes long.
 Data: <&#224; p&#186;&#246;           > E0 02 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A07FAC8A70, 16 bytes long.
 Data: <  p&#186;&#246;           > 10 04 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A07FAC8430, 16 bytes long.
 Data: <p p&#186;&#246;           > 70 04 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A07FAC8200, 16 bytes long.
 Data: < &#192;n&#186;&#246;           > 18 C0 6E BA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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