Task 38583731

Name HIF2A_A10_A38_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4369_0
Workunit 31547795
Created 14 Dec 2025, 14:50:13 UTC
Sent 14 Dec 2025, 14:50:20 UTC
Report deadline 19 Dec 2025, 14:50:20 UTC
Received 14 Dec 2025, 19:38:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628087
Run time 3 hours 49 min 11 sec
CPU time 3 hours 49 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,810.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.11 MB
Peak swap size 12.53 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
23:43:08 (17964): wrapper (7.9.26016): starting
23:43:08 (17964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A38_0.pdb
QB_A10_A38_0.xml
QB_A10_A38_equil.pdb
QB_A10_A38.inpcrd
QB_A10_A38_input.yaml
QB_A10_A38_mdlambda.pdb
QB_A10_A38_min.pdb
QB_A10_A38_npt.pdb
QB_A10_A38.pdb
QB_A10_A38.prmtop
QB_A10_A38_sys.xml
QB_A10_A38_therm.pdb
run.bat
run.sh
23:43:09 (17964): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:43:09 (17964): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
  WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\slots\10\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 D:\BOINCproject\slots\10\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 D:\BOINCproject\slots\10\pip-build-env-9fx5vvdh\overlay\Scripts
  Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
  Running command Getting requirements to build wheel
  D:\BOINCproject\slots\10\pip-build-env-9fx5vvdh\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)
  D:\BOINCproject\slots\10\pip-build-env-9fx5vvdh\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 D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm.egg-info
  writing D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm.egg-info\PKG-INFO
  writing dependency_links to D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm.egg-info\dependency_links.txt
  writing entry points to D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm.egg-info\entry_points.txt
  writing requirements to D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm.egg-info\requires.txt
  writing top-level names to D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm.egg-info\top_level.txt
  writing manifest file 'D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm.egg-info\SOURCES.txt'
  listing git files failed - pretending there aren't any
  reading manifest file 'D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm.egg-info\SOURCES.txt'
  reading manifest template 'MANIFEST.in'
  adding license file 'LICENSE'
  writing manifest file 'D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm.egg-info\SOURCES.txt'
  creating 'D:\BOINCproject\slots\10\pip-modern-metadata-5u7askcm\atom_openmm-8.4.0.dist-info'
  Running command Building wheel for atom-openmm (pyproject.toml)
  D:\BOINCproject\slots\10\pip-build-env-9fx5vvdh\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 'D:\BOINCproject\slots\10\pip-wheel-je1qx0w3\.tmp-37a91t9l\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 'D:\BOINCproject\slots\10\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: Exiting with failure status due to previous errors
03:30:39 (17964): C:/Windows/system32/cmd.exe exited; CPU time 13751.468750
03:30:39 (17964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 353519639 bytes.
Dumping objects ->
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{3835654} normal block at 0x0000026DDE088A50, 32 bytes long.
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{3835643} normal block at 0x0000026DDE088B10, 32 bytes long.
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{3835632} normal block at 0x0000026DDE0889F0, 32 bytes long.
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{3835601} normal block at 0x0000026DDBEC6870, 48 bytes long.
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..\api\boinc_api.cpp(309) : {3835588} normal block at 0x0000026DDBEBF3A0, 8 bytes long.
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{79} normal block at 0x0000026DDBEBEB80, 16 bytes long.
 Data: <  6             > 80 EA 36 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000026DDBEBF0D0, 16 bytes long.
 Data: <@ 6             > 40 E9 36 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000026DDBEBE6D0, 16 bytes long.
 Data: < W3             > F8 57 33 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000026DDBEBED60, 16 bytes long.
 Data: < W3             > D8 57 33 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000026DDBEBE680, 16 bytes long.
 Data: <P 3             > 50 04 33 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026DDBEBF030, 16 bytes long.
 Data: <0 3             > 30 04 33 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026DDBEBF080, 16 bytes long.
 Data: <  3             > E0 02 33 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026DDBEBECC0, 16 bytes long.
 Data: <  3             > 10 04 33 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026DDBEBEA90, 16 bytes long.
 Data: <p 3             > 70 04 33 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026DDBEBF4E0, 16 bytes long.
 Data: <  1             > 18 C0 31 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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