Task 38581626
| Name | HIF2A_A02_A43_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND3615_3 |
| Workunit | 31545826 |
| Created | 12 Dec 2025, 11:27:30 UTC |
| Sent | 12 Dec 2025, 11:27:42 UTC |
| Report deadline | 17 Dec 2025, 11:27:42 UTC |
| Received | 12 Dec 2025, 11:33:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 559888 |
| Run time | 1 min 50 sec |
| CPU time | 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 112,291.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 82.63 MB |
| Peak swap size | 11.92 GB |
| Peak disk usage | 1.41 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:31:36 (40316): wrapper (7.9.26016): starting
11:31:36 (40316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A43_0.xml
QB_A02_A43.inpcrd
QB_A02_A43_input.yaml
QB_A02_A43.prmtop
run.bat
run.sh
11:31:37 (40316): Library/usr/bin/tar.exe exited; CPU time 0.062500
11:31:37 (40316): 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:\Boinc\data\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 D:\Boinc\data\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 D:\Boinc\data\slots\0\pip-build-env-u41migoo\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
D:\Boinc\data\slots\0\pip-build-env-u41migoo\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:\Boinc\data\slots\0\pip-build-env-u41migoo\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:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm.egg-info
writing D:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm.egg-info\PKG-INFO
writing dependency_links to D:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm.egg-info\dependency_links.txt
writing entry points to D:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm.egg-info\entry_points.txt
writing requirements to D:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm.egg-info\requires.txt
writing top-level names to D:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm.egg-info\top_level.txt
writing manifest file 'D:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'D:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'D:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm.egg-info\SOURCES.txt'
creating 'D:\Boinc\data\slots\0\pip-modern-metadata-55_hii_0\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
D:\Boinc\data\slots\0\pip-build-env-u41migoo\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:\Boinc\data\slots\0\pip-wheel-rqwromda\.tmp-fw_0bjgu\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:\Boinc\data\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 "D:\Boinc\data\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc\data\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "D:\Boinc\data\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
super().__init__(command_file, options)
File "D:\Boinc\data\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
super().__init__(command_file, options)
File "D:\Boinc\data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 53, in __init__
self._checkInput()
File "D:\Boinc\data\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 265, in _checkInput
super()._checkInput()
File "D:\Boinc\data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 157, in _checkInput
self._exit('JOB_TRANSPORT needs to be specified')
File "D:\Boinc\data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "D:\Boinc\data\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 47, in checkpointJob
for repl in range(self.nreplicas):
^^^^^^^^^^^^^^
File "D:\Boinc\data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 131, in __getattribute__
return object.__getattribute__(self,name)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'nreplicas'
11:32:16 (40316): C:/Windows/system32/cmd.exe exited; CPU time 3.078125
11:32:16 (40316): app exit status: 0x16
11:32:16 (40316): called boinc_finish(195)
0 bytes in 0 Free Blocks.
346 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: 806244 bytes.
Dumping objects ->
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000002004252B600, 16 bytes long.
Data: < ¸RB > A0 B8 52 42 00 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002004252B8A0, 992 bytes long.
Data: < ¶RB À`RB > 00 B6 52 42 00 02 00 00 C0 60 52 42 00 02 00 00
{90} normal block at 0x0000020042526240, 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 0x000002004251F9B0, 16 bytes long.
Data: < ¢RB > 90 A2 52 42 00 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002004252A290, 40 bytes long.
Data: <°ùQB @bRB > B0 F9 51 42 00 02 00 00 40 62 52 42 00 02 00 00
{67} normal block at 0x000002004251F870, 16 bytes long.
Data: < ê…‡ö > 80 EA 85 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002004251F730, 16 bytes long.
Data: <@é…‡ö > 40 E9 85 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002004251FBE0, 16 bytes long.
Data: <øW‚‡ö > F8 57 82 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002004251FEB0, 16 bytes long.
Data: <ØW‚‡ö > D8 57 82 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002004251FDC0, 16 bytes long.
Data: <P ‚‡ö > 50 04 82 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002004251F820, 16 bytes long.
Data: <0 ‚‡ö > 30 04 82 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002004251FFA0, 16 bytes long.
Data: <à ‚‡ö > E0 02 82 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002004251FE60, 16 bytes long.
Data: < ‚‡ö > 10 04 82 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002004251FF00, 16 bytes long.
Data: <p ‚‡ö > 70 04 82 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000200425202C0, 16 bytes long.
Data: < À ‡ö > 18 C0 80 87 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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