Task 38597523

Name p38_A30_A33_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND9591_0
Workunit 31553415
Created 8 Apr 2026, 7:52:47 UTC
Sent 8 Apr 2026, 8:14:20 UTC
Report deadline 13 Apr 2026, 8:14:20 UTC
Received 8 Apr 2026, 12:24:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651274
Run time 4 hours 5 min 53 sec
CPU time 4 hours 3 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.66 MB
Peak swap size 6.85 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:19:28 (33844): wrapper (7.9.26016): starting
03:19:28 (33844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
03:19:29 (33844): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:19:29 (33844): 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\7\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\7\Lib\site-packages\pip (python 3.11)
  Collecting setuptools
    Obtaining dependency information for setuptools from https://files.pythonhosted.org/packages/9d/76/f789f7a86709c6b087c5a2f52f911838cad707cc613162401badc665acfe/setuptools-82.0.1-py3-none-any.whl.metadata
    Downloading setuptools-82.0.1-py3-none-any.whl.metadata (6.5 kB)
  Collecting setuptools-scm>=8
    Obtaining dependency information for setuptools-scm>=8 from https://files.pythonhosted.org/packages/5c/e1/342c4434df56aa537f6ce7647eefee521d96fbb828b08acd709865767652/setuptools_scm-10.0.5-py3-none-any.whl.metadata
    Downloading setuptools_scm-10.0.5-py3-none-any.whl.metadata (6.5 kB)
  Collecting vcs-versioning>=1.0.0.dev0 (from setuptools-scm>=8)
    Obtaining dependency information for vcs-versioning>=1.0.0.dev0 from https://files.pythonhosted.org/packages/e6/60/73603fbcdbe5e803855bcce4414f94eaeed449083bd8183e67161af78188/vcs_versioning-1.1.1-py3-none-any.whl.metadata
    Downloading vcs_versioning-1.1.1-py3-none-any.whl.metadata (1.6 kB)
  Collecting packaging>=20 (from setuptools-scm>=8)
    Obtaining dependency information for packaging>=20 from https://files.pythonhosted.org/packages/b7/b9/c538f279a4e237a006a2c98387d081e9eb060d203d8ed34467cc0f0b9b53/packaging-26.0-py3-none-any.whl.metadata
    Downloading packaging-26.0-py3-none-any.whl.metadata (3.3 kB)
  Downloading setuptools-82.0.1-py3-none-any.whl (1.0 MB)
     ---------------------------------------- 1.0/1.0 MB 24.0 MB/s eta 0:00:00
  Downloading setuptools_scm-10.0.5-py3-none-any.whl (21 kB)
  Downloading packaging-26.0-py3-none-any.whl (74 kB)
  Downloading vcs_versioning-1.1.1-py3-none-any.whl (79 kB)
  Installing collected packages: setuptools, packaging, vcs-versioning, setuptools-scm
    Creating C:\ProgramData\BOINC\slots\7\pip-build-env-qk1n4h45\overlay\Scripts
  Successfully installed packaging-26.0 setuptools-82.0.1 setuptools-scm-10.0.5 vcs-versioning-1.1.1
  Running command Getting requirements to build wheel
  C:\ProgramData\BOINC\slots\7\pip-build-env-qk1n4h45\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:151: 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
  C:\ProgramData\BOINC\slots\7\pip-build-env-qk1n4h45\overlay\Lib\site-packages\vcs_versioning\overrides.py:609: UserWarning: No GlobalOverrides context is active. Auto-creating one with SETUPTOOLS_SCM prefix for backwards compatibility. Consider using 'with GlobalOverrides.from_env("YOUR_TOOL"):' explicitly.
    return get_active_overrides().subprocess_timeout
  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)
  C:\ProgramData\BOINC\slots\7\pip-build-env-qk1n4h45\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:151: UserWarning: version of None already set
    warnings.warn(f"version of {self.dist_name} already set")
  running dist_info
  creating C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm.egg-info
  writing C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm.egg-info\PKG-INFO
  writing dependency_links to C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm.egg-info\dependency_links.txt
  writing entry points to C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm.egg-info\entry_points.txt
  writing requirements to C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm.egg-info\requires.txt
  writing top-level names to C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm.egg-info\top_level.txt
  writing manifest file 'C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm.egg-info\SOURCES.txt'
  C:\ProgramData\BOINC\slots\7\pip-build-env-qk1n4h45\overlay\Lib\site-packages\vcs_versioning\overrides.py:609: UserWarning: No GlobalOverrides context is active. Auto-creating one with SETUPTOOLS_SCM prefix for backwards compatibility. Consider using 'with GlobalOverrides.from_env("YOUR_TOOL"):' explicitly.
    return get_active_overrides().subprocess_timeout
  listing git files failed - pretending there aren't any
  reading manifest file 'C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm.egg-info\SOURCES.txt'
  reading manifest template 'MANIFEST.in'
  adding license file 'LICENSE'
  writing manifest file 'C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm.egg-info\SOURCES.txt'
  creating 'C:\ProgramData\BOINC\slots\7\pip-modern-metadata-8fxhpoi0\atom_openmm-8.4.0.dist-info'
  Running command Building wheel for atom-openmm (pyproject.toml)
  C:\ProgramData\BOINC\slots\7\pip-build-env-qk1n4h45\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:151: 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
  C:\ProgramData\BOINC\slots\7\pip-build-env-qk1n4h45\overlay\Lib\site-packages\vcs_versioning\overrides.py:609: UserWarning: No GlobalOverrides context is active. Auto-creating one with SETUPTOOLS_SCM prefix for backwards compatibility. Consider using 'with GlobalOverrides.from_env("YOUR_TOOL"):' explicitly.
    return get_active_overrides().subprocess_timeout
  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 'C:\\ProgramData\\BOINC\\slots\\7\\pip-wheel-_6nu5ces\\.tmp-ty3v5vxk\\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\7\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
07:24:10 (33844): C:/Windows/system32/cmd.exe exited; CPU time 14601.968750
07:24:10 (33844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 372708733 bytes.
Dumping objects ->
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{3835169} normal block at 0x000001D3398868A0, 48 bytes long.
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{3835158} normal block at 0x000001D3398866E0, 48 bytes long.
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{3835147} normal block at 0x000001D339886670, 48 bytes long.
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 Data: <   9&#211;           > 98 8F 88 39 D3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D339888490, 16 bytes long.
 Data: <p  9&#211;           > 70 8F 88 39 D3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D3398884E0, 16 bytes long.
 Data: <0h 9&#211;           > 30 68 88 39 D3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D339886830, 40 bytes long.
 Data: <&#224;&#132; 9&#211;    zP;&#211;   > E0 84 88 39 D3 01 00 00 90 7A 50 3B D3 01 00 00 
{258} normal block at 0x000001D339888B20, 16 bytes long.
 Data: <P  9&#211;           > 50 8F 88 39 D3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D339888D50, 16 bytes long.
 Data: <(  9&#211;           > 28 8F 88 39 D3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D339884300, 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 0x000001D3398881C0, 16 bytes long.
 Data: <   9&#211;           > 00 8F 88 39 D3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D339888F00, 992 bytes long.
 Data: <&#192;  9&#211;    C 9&#211;   > C0 81 88 39 D3 01 00 00 00 43 88 39 D3 01 00 00 
{90} normal block at 0x000001D339884BA0, 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 0x000001D33987E550, 16 bytes long.
 Data: < i 9&#211;           > 10 69 88 39 D3 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D339886910, 40 bytes long.
 Data: <P&#229;&#135;9&#211;   &#160;K 9&#211;   > 50 E5 87 39 D3 01 00 00 A0 4B 88 39 D3 01 00 00 
{67} normal block at 0x000001D33987E0A0, 16 bytes long.
 Data: < &#234;&#167;o&#247;           > 80 EA A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D33987E690, 16 bytes long.
 Data: <@&#233;&#167;o&#247;           > 40 E9 A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D33987E000, 16 bytes long.
 Data: <&#248;W&#164;o&#247;           > F8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D33987E4B0, 16 bytes long.
 Data: <&#216;W&#164;o&#247;           > D8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D33987E5F0, 16 bytes long.
 Data: <P &#164;o&#247;           > 50 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D33987E8C0, 16 bytes long.
 Data: <0 &#164;o&#247;           > 30 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D33987E960, 16 bytes long.
 Data: <&#224; &#164;o&#247;           > E0 02 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D33987DC90, 16 bytes long.
 Data: <  &#164;o&#247;           > 10 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D33987E050, 16 bytes long.
 Data: <p &#164;o&#247;           > 70 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D33987E1E0, 16 bytes long.
 Data: < &#192;&#162;o&#247;           > 18 C0 A2 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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