Task 38582656
| Name | PFKFB3_A01_A16_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND7420_0 |
| Workunit | 31546935 |
| Created | 13 Dec 2025, 9:04:25 UTC |
| Sent | 13 Dec 2025, 9:04:27 UTC |
| Report deadline | 18 Dec 2025, 9:04:27 UTC |
| Received | 13 Dec 2025, 9:22:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643084 |
| Run time | 3 min 16 sec |
| CPU time | 1 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,744.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 482.56 MB |
| Peak swap size | 6.13 GB |
| Peak disk usage | 1.49 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:18:01 (12484): wrapper (7.9.26016): starting
10:18:01 (12484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A16_0.pdb
QB_A01_A16_0.xml
QB_A01_A16_equil.pdb
QB_A01_A16.inpcrd
QB_A01_A16_input.yaml
QB_A01_A16_mdlambda.pdb
QB_A01_A16_min.pdb
QB_A01_A16_npt.pdb
QB_A01_A16.pdb
QB_A01_A16.prmtop
QB_A01_A16_sys.xml
QB_A01_A16_therm.pdb
run.bat
run.sh
10:18:04 (12484): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:18:04 (12484): 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 'E:\Programmes\BOINC\Données\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 E:\Programmes\BOINC\Données\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 E:\Programmes\BOINC\Données\slots\0\pip-build-env-t0udwtq6\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
E:\Programmes\BOINC\Données\slots\0\pip-build-env-t0udwtq6\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)
E:\Programmes\BOINC\Données\slots\0\pip-build-env-t0udwtq6\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 E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm.egg-info
writing E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm.egg-info\PKG-INFO
writing dependency_links to E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm.egg-info\dependency_links.txt
writing entry points to E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm.egg-info\entry_points.txt
writing requirements to E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm.egg-info\requires.txt
writing top-level names to E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm.egg-info\top_level.txt
writing manifest file 'E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm.egg-info\SOURCES.txt'
creating 'E:\Programmes\BOINC\Données\slots\0\pip-modern-metadata-nm9zuoef\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
E:\Programmes\BOINC\Données\slots\0\pip-build-env-t0udwtq6\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 'E:\Programmes\BOINC\Données\slots\0\pip-wheel-4qxwk8zl\.tmp-6960rv69\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 'E:\Programmes\BOINC\Données\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.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "E:\Programmes\BOINC\Données\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\Programmes\BOINC\Données\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "E:\Programmes\BOINC\Données\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Programmes\BOINC\Données\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "E:\Programmes\BOINC\Données\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "E:\Programmes\BOINC\Données\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 229, in _openmm_worker_makecontext
self.platform = Platform.getPlatformByName(self.platform_name)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Programmes\BOINC\Données\slots\0\Lib\site-packages\openmm\openmm.py", line 17238, in getPlatformByName
return _openmm.Platform_getPlatformByName(name)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: There is no registered Platform called "CUDA"
10:20:01 (12484): C:/Windows/system32/cmd.exe exited; CPU time 64.046875
10:20:01 (12484): app exit status: 0x16
10:20:01 (12484): called boinc_finish(195)
0 bytes in 0 Free Blocks.
476 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: 1994275 bytes.
Dumping objects ->
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Data: <Лem¢ > D0 9B 65 6D A2 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A26D659910, 16 bytes long.
Data: <¨›em¢ > A8 9B 65 6D A2 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A26D6591E0, 16 bytes long.
Data: < ›em¢ > 80 9B 65 6D A2 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A26D659050, 16 bytes long.
Data: <Ð2em¢ > D0 32 65 6D A2 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A26D6532D0, 40 bytes long.
Data: <P em¢ À›-o¢ > 50 90 65 6D A2 02 00 00 C0 9B 2D 6F A2 02 00 00
{260} normal block at 0x000002A26D659550, 16 bytes long.
Data: <`›em¢ > 60 9B 65 6D A2 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A26D6590F0, 16 bytes long.
Data: <8›em¢ > 38 9B 65 6D A2 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A26D654E30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002A26D659190, 16 bytes long.
Data: < ›em¢ > 10 9B 65 6D A2 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002A26D659B10, 992 bytes long.
Data: < ‘em¢ 0Nem¢ > 90 91 65 6D A2 02 00 00 30 4E 65 6D A2 02 00 00
{92} normal block at 0x000002A26D654EF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002A26D64E5B0, 16 bytes long.
Data: < 4em¢ > 20 34 65 6D A2 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002A26D653420, 40 bytes long.
Data: <°ådm¢ ðNem¢ > B0 E5 64 6D A2 02 00 00 F0 4E 65 6D A2 02 00 00
{69} normal block at 0x000002A26D64DA20, 16 bytes long.
Data: < ê mö > 80 EA A0 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A26D64DE30, 16 bytes long.
Data: <@é mö > 40 E9 A0 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A26D64E790, 16 bytes long.
Data: <øW mö > F8 57 9D 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A26D64DDE0, 16 bytes long.
Data: <ØW mö > D8 57 9D 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A26D64DA70, 16 bytes long.
Data: <P mö > 50 04 9D 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A26D64DD90, 16 bytes long.
Data: <0 mö > 30 04 9D 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A26D64E880, 16 bytes long.
Data: <à mö > E0 02 9D 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A26D64E330, 16 bytes long.
Data: < mö > 10 04 9D 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A26D64E4C0, 16 bytes long.
Data: <p mö > 70 04 9D 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A26D64E2E0, 16 bytes long.
Data: < À›mö > 18 C0 9B 6D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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