Task 38661815
| Name | test_1100-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8394_1 |
| Workunit | 31604940 |
| Created | 24 Oct 2026, 16:21:12 UTC |
| Sent | 24 Oct 2026, 16:29:03 UTC |
| Report deadline | 29 Oct 2026, 16:29:03 UTC |
| Received | 25 Oct 2026, 1:08:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 496592 |
| Run time | 44 min 35 sec |
| CPU time | 42 min 34 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 9,334.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 670.13 MB |
| Peak swap size | 3.76 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
02:05:05 (5044): wrapper (7.9.26016): starting
02:05:05 (5044): 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
02:05:06 (5044): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:05:06 (5044): 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 2.3 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-3j2ar9lv\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-3j2ar9lv\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-3j2ar9lv\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-4uz_yfnq\atom_openmm.egg-info
writing C:\ProgramData\BOINC\slots\0\pip-modern-metadata-4uz_yfnq\atom_openmm.egg-info\PKG-INFO
writing dependency_links to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-4uz_yfnq\atom_openmm.egg-info\dependency_links.txt
writing entry points to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-4uz_yfnq\atom_openmm.egg-info\entry_points.txt
writing requirements to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-4uz_yfnq\atom_openmm.egg-info\requires.txt
writing top-level names to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-4uz_yfnq\atom_openmm.egg-info\top_level.txt
writing manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-4uz_yfnq\atom_openmm.egg-info\SOURCES.txt'
reading manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-4uz_yfnq\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-4uz_yfnq\atom_openmm.egg-info\SOURCES.txt'
creating 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-4uz_yfnq\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
C:\ProgramData\BOINC\slots\0\pip-build-env-3j2ar9lv\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-mf61ip5u\\.tmp-_ud1ybrh\\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
02:48:59 (5044): C:/Windows/system32/cmd.exe exited; CPU time 2554.359375
02:48:59 (5044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 36248901 bytes.
Dumping objects ->
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{89} normal block at 0x00000224F5A11D20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000224F5A0B920, 16 bytes long.
Data: < ¡õ$ > 80 09 A1 F5 24 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000224F5A10980, 40 bytes long.
Data: < ¹ õ$ ¡õ$ > 20 B9 A0 F5 24 02 00 00 20 1D A1 F5 24 02 00 00
{66} normal block at 0x00000224F5A0BE70, 16 bytes long.
Data: < ê&·ö > 80 EA 26 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000224F5A0BC40, 16 bytes long.
Data: <@é&·ö > 40 E9 26 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000224F5A0BDD0, 16 bytes long.
Data: <øW#·ö > F8 57 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000224F5A0B790, 16 bytes long.
Data: <ØW#·ö > D8 57 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000224F5A0B6A0, 16 bytes long.
Data: <P #·ö > 50 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000224F5A0B970, 16 bytes long.
Data: <0 #·ö > 30 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000224F5A0B880, 16 bytes long.
Data: <à #·ö > E0 02 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000224F5A0C000, 16 bytes long.
Data: < #·ö > 10 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000224F5A0BEC0, 16 bytes long.
Data: <p #·ö > 70 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000224F5A0C3C0, 16 bytes long.
Data: < À!·ö > 18 C0 21 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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