Task 38582974
| Name | HIF2A_A41_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND5377_0 |
| Workunit | 31547192 |
| Created | 13 Dec 2025, 16:06:59 UTC |
| Sent | 13 Dec 2025, 16:07:01 UTC |
| Report deadline | 18 Dec 2025, 16:07:01 UTC |
| Received | 13 Dec 2025, 16:15:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 511541 |
| Run time | 2 min 23 sec |
| CPU time | 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,958.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 60.29 MB |
| Peak swap size | 45.92 MB |
| Peak disk usage | 2.80 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:12:29 (19368): wrapper (7.9.26016): starting
17:12:29 (19368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
17:12:31 (19368): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:12:31 (19368): 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 'D:\ProgramData\BOINC\slots\18\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:\ProgramData\BOINC\slots\18\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
Downloading 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
Downloading packaging-25.0-py3-none-any.whl.metadata (3.3 kB)
Downloading setuptools-80.9.0-py3-none-any.whl (1.2 MB)
---------------------------------------- 1.2/1.2 MB 6.7 MB/s eta 0:00:00
Downloading setuptools_scm-9.2.2-py3-none-any.whl (62 kB)
Downloading packaging-25.0-py3-none-any.whl (66 kB)
Installing collected packages: setuptools, packaging, setuptools-scm
Creating D:\ProgramData\BOINC\slots\18\pip-build-env-3od38x7p\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
D:\ProgramData\BOINC\slots\18\pip-build-env-3od38x7p\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:\ProgramData\BOINC\slots\18\pip-build-env-3od38x7p\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:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm.egg-info
writing D:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm.egg-info\PKG-INFO
writing dependency_links to D:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm.egg-info\dependency_links.txt
writing entry points to D:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm.egg-info\entry_points.txt
writing requirements to D:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm.egg-info\requires.txt
writing top-level names to D:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm.egg-info\top_level.txt
writing manifest file 'D:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'D:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'D:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm.egg-info\SOURCES.txt'
creating 'D:\ProgramData\BOINC\slots\18\pip-modern-metadata-f39ptfws\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
D:\ProgramData\BOINC\slots\18\pip-build-env-3od38x7p\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:\ProgramData\BOINC\slots\18\pip-wheel-2q39sdvx\.tmp-15wd72i2\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:\ProgramData\BOINC\slots\18\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 "D:\ProgramData\BOINC\slots\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "D:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "D:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "D:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
self.load_system()
File "D:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommsystem.py", line 105, in load_system
self.system = XmlSerializer.deserialize(input.read())
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\18\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
return XmlSerializer.deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\18\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
return _openmm.XmlSerializer_deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
17:13:30 (19368): C:/Windows/system32/cmd.exe exited; CPU time 10.203125
17:13:30 (19368): app exit status: 0x16
17:13:30 (19368): called boinc_finish(195)
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: 791103 bytes.
Dumping objects ->
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{269} normal block at 0x000002085C3C6F00, 16 bytes long.
Data: < ‚<\ > 90 82 3C 5C 08 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002085C3C7CC0, 16 bytes long.
Data: <  <\ > A0 0F 3C 5C 08 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002085C3C0FA0, 40 bytes long.
Data: <À|<\  „ ^ > C0 7C 3C 5C 08 02 00 00 A0 84 08 5E 08 02 00 00
{265} normal block at 0x000002085C3C7A40, 16 bytes long.
Data: <p‚<\ > 70 82 3C 5C 08 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002085C3C7090, 16 bytes long.
Data: <H‚<\ > 48 82 3C 5C 08 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002085C3C3030, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002085C3C7270, 16 bytes long.
Data: < ‚<\ > 20 82 3C 5C 08 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002085C3C8220, 992 bytes long.
Data: <pr<\ 00<\ > 70 72 3C 5C 08 02 00 00 30 30 3C 5C 08 02 00 00
{97} normal block at 0x000002085C3C3330, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002085C3BC720, 16 bytes long.
Data: < <\ > 10 10 3C 5C 08 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002085C3C1010, 40 bytes long.
Data: < Ç;\ 03<\ > 20 C7 3B 5C 08 02 00 00 30 33 3C 5C 08 02 00 00
{74} normal block at 0x000002085C3BBF00, 16 bytes long.
Data: < êǽ÷ > 80 EA C7 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002085C3BC9F0, 16 bytes long.
Data: <@éǽ÷ > 40 E9 C7 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002085C3BC9A0, 16 bytes long.
Data: <øWĽ÷ > F8 57 C4 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002085C3BC860, 16 bytes long.
Data: <ØWĽ÷ > D8 57 C4 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002085C3BC180, 16 bytes long.
Data: <P Ľ÷ > 50 04 C4 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002085C3BBEB0, 16 bytes long.
Data: <0 Ľ÷ > 30 04 C4 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002085C3BCB30, 16 bytes long.
Data: <à Ľ÷ > E0 02 C4 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002085C3BC680, 16 bytes long.
Data: < Ľ÷ > 10 04 C4 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002085C3BBE60, 16 bytes long.
Data: <p Ľ÷ > 70 04 C4 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002085C3BC950, 16 bytes long.
Data: < À½÷ > 18 C0 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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