Task 38654511

Name test_651-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND8236_1
Workunit 31597720
Created 24 Oct 2026, 7:26:20 UTC
Sent 24 Oct 2026, 7:26:26 UTC
Report deadline 29 Oct 2026, 7:26:26 UTC
Received 24 Oct 2026, 9:50:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639933
Run time 1 hours 10 min 38 sec
CPU time 1 hours 6 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.21 MB
Peak swap size 6.89 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:40:50 (23224): wrapper (7.9.26016): starting
10:40:50 (23224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
10:40:54 (23224): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:40:54 (23224): 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 'C:\ProgramData\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 C:\ProgramData\BOINC\slots\0\Lib\site-packages\pip (python 3.11)
  Collecting setuptools
    Obtaining dependency information for setuptools from https://files.pythonhosted.org/packages/ef/55/6dc6d6bb953bdfc52519a0059592c52b6e3b8ad51cf8256dffceb55b0610/setuptools-84.2.1-py3-none-any.whl.metadata
    Downloading setuptools-84.2.1-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/da/f5/54538a1f17ea753c42b0928dc2e62986d463f8c393340b9a1e602f2d4dd9/setuptools_scm-10.3.4-py3-none-any.whl.metadata
    Downloading setuptools_scm-10.3.4-py3-none-any.whl.metadata (6.7 kB)
  Collecting vcs-versioning<3,>=2.5.0.dev0 (from setuptools-scm>=8)
    Obtaining dependency information for vcs-versioning<3,>=2.5.0.dev0 from https://files.pythonhosted.org/packages/73/1d/ad4064bf12f4503bf61e65d74c93c523672776d25ee0a06aaf42ae09ef3f/vcs_versioning-2.6.0-py3-none-any.whl.metadata
    Downloading vcs_versioning-2.6.0-py3-none-any.whl.metadata (1.7 kB)
  Collecting packaging>=20 (from setuptools-scm>=8)
    Obtaining dependency information for packaging>=20 from https://files.pythonhosted.org/packages/63/34/ba1c580383c9eada3711951fef0795c80b829a078d72188184bcab9dd527/packaging-26.3-py3-none-any.whl.metadata
    Downloading packaging-26.3-py3-none-any.whl.metadata (3.5 kB)
  Downloading setuptools-84.2.1-py3-none-any.whl (876 kB)
     ---------------------------------------- 876.3/876.3 kB 1.1 MB/s eta 0:00:00
  Downloading setuptools_scm-10.3.4-py3-none-any.whl (33 kB)
  Downloading packaging-26.3-py3-none-any.whl (129 kB)
  Downloading vcs_versioning-2.6.0-py3-none-any.whl (123 kB)
  Installing collected packages: setuptools, packaging, vcs-versioning, setuptools-scm
    Creating C:\ProgramData\BOINC\slots\0\pip-build-env-b0xf_7b3\overlay\Scripts
  Successfully installed packaging-26.3 setuptools-84.2.1 setuptools-scm-10.3.4 vcs-versioning-2.6.0
  Running command Getting requirements to build wheel
  C:\ProgramData\BOINC\slots\0\pip-build-env-b0xf_7b3\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:236: UserWarning: version of None already set
    warnings.warn(f"version of {self.dist_name} already set")
  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
  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)
  C:\ProgramData\BOINC\slots\0\pip-build-env-b0xf_7b3\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:236: UserWarning: version of None already set
    warnings.warn(f"version of {self.dist_name} already set")
  running dist_info
  creating C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm.egg-info
  writing C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm.egg-info\PKG-INFO
  writing dependency_links to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm.egg-info\dependency_links.txt
  writing entry points to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm.egg-info\entry_points.txt
  writing requirements to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm.egg-info\requires.txt
  writing top-level names to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm.egg-info\top_level.txt
  writing manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm.egg-info\SOURCES.txt'
  reading manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm.egg-info\SOURCES.txt'
  reading manifest template 'MANIFEST.in'
  adding license file 'LICENSE'
  writing manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm.egg-info\SOURCES.txt'
  creating 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-on61ypay\atom_openmm-8.4.0.dist-info'
  Running command Building wheel for atom-openmm (pyproject.toml)
  C:\ProgramData\BOINC\slots\0\pip-build-env-b0xf_7b3\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:236: UserWarning: version of None already set
    warnings.warn(f"version of {self.dist_name} already set")
  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
  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 'C:\\ProgramData\\BOINC\\slots\\0\\pip-wheel-2gljbo2s\\.tmp-g0sx6kxv\\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 'C:\ProgramData\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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:48:09 (23224): C:/Windows/system32/cmd.exe exited; CPU time 3969.078125
11:48:09 (23224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 56008643 bytes.
Dumping objects ->
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 Data: <&#208;&#155;A&#248;&#181;    &#246; &#250;&#181;   > D0 9B 41 F8 B5 01 00 00 20 F6 03 FA B5 01 00 00 
{263} normal block at 0x000001B5F8419860, 16 bytes long.
 Data: <&#176;&#159;A&#248;&#181;           > B0 9F 41 F8 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B5F8419B80, 16 bytes long.
 Data: < &#159;A&#248;&#181;           > 88 9F 41 F8 B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B5F8415370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001B5F84191D0, 16 bytes long.
 Data: <`&#159;A&#248;&#181;           > 60 9F 41 F8 B5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B5F8419F60, 992 bytes long.
 Data: <&#208;&#145;A&#248;&#181;   pSA&#248;&#181;   > D0 91 41 F8 B5 01 00 00 70 53 41 F8 B5 01 00 00 
{95} normal block at 0x000001B5F8414710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001B5F840FD50, 16 bytes long.
 Data: < 5A&#248;&#181;           > 00 35 41 F8 B5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B5F8413500, 40 bytes long.
 Data: <P&#253;@&#248;&#181;    GA&#248;&#181;   > 50 FD 40 F8 B5 01 00 00 10 47 41 F8 B5 01 00 00 
{72} normal block at 0x000001B5F840F0D0, 16 bytes long.
 Data: < &#234;Px&#247;           > 80 EA 50 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B5F840F580, 16 bytes long.
 Data: <@&#233;Px&#247;           > 40 E9 50 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B5F840FAD0, 16 bytes long.
 Data: <&#248;WMx&#247;           > F8 57 4D 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B5F840EFE0, 16 bytes long.
 Data: <&#216;WMx&#247;           > D8 57 4D 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B5F840FC10, 16 bytes long.
 Data: <P Mx&#247;           > 50 04 4D 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B5F840EF90, 16 bytes long.
 Data: <0 Mx&#247;           > 30 04 4D 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B5F840F300, 16 bytes long.
 Data: <&#224; Mx&#247;           > E0 02 4D 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B5F840FA80, 16 bytes long.
 Data: <  Mx&#247;           > 10 04 4D 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B5F840FCB0, 16 bytes long.
 Data: <p Mx&#247;           > 70 04 4D 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B5F840F710, 16 bytes long.
 Data: < &#192;Kx&#247;           > 18 C0 4B 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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