Task 38580640
| Name | JNK1_A28_A21_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND6850_0 |
| Workunit | 31545372 |
| Created | 11 Dec 2025, 16:12:49 UTC |
| Sent | 11 Dec 2025, 16:12:59 UTC |
| Report deadline | 16 Dec 2025, 16:12:59 UTC |
| Received | 11 Dec 2025, 16:31:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606121 |
| Run time | 9 min 4 sec |
| CPU time | 3 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,953.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 566.70 MB |
| Peak swap size | 5.23 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
17:21:58 (6556): wrapper (7.9.26016): starting
17:21:58 (6556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A21_0.pdb
QB_A28_A21_0.xml
QB_A28_A21_equil.pdb
QB_A28_A21.inpcrd
QB_A28_A21_input.yaml
QB_A28_A21_mdlambda.pdb
QB_A28_A21_min.pdb
QB_A28_A21_npt.pdb
QB_A28_A21_out_merged_nowater.pdb
QB_A28_A21.pdb
QB_A28_A21.prmtop
QB_A28_A21_sys.xml
QB_A28_A21_therm.pdb
run.bat
run.sh
17:22:01 (6556): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:22:01 (6556): 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:\ProgramData\BOINC\slots\20\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:\ProgramData\BOINC\slots\20\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:\ProgramData\BOINC\slots\20\pip-build-env-kfcvftq1\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
E:\ProgramData\BOINC\slots\20\pip-build-env-kfcvftq1\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:\ProgramData\BOINC\slots\20\pip-build-env-kfcvftq1\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:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm.egg-info
writing E:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm.egg-info\PKG-INFO
writing dependency_links to E:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm.egg-info\dependency_links.txt
writing entry points to E:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm.egg-info\entry_points.txt
writing requirements to E:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm.egg-info\requires.txt
writing top-level names to E:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm.egg-info\top_level.txt
writing manifest file 'E:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'E:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'E:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm.egg-info\SOURCES.txt'
creating 'E:\ProgramData\BOINC\slots\20\pip-modern-metadata-hk8w6_2k\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
E:\ProgramData\BOINC\slots\20\pip-build-env-kfcvftq1\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:\ProgramData\BOINC\slots\20\pip-wheel-wcvzoo5u\.tmp-fa5ssnu3\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:\ProgramData\BOINC\slots\20\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:\ProgramData\BOINC\slots\20\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
state = self.context.getState(getPositions=True, getVelocities=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\20\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
17:27:23 (6556): C:/Windows/system32/cmd.exe exited; CPU time 237.218750
17:27:23 (6556): app exit status: 0x16
17:27:23 (6556): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 5580837 bytes.
Dumping objects ->
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{261} normal block at 0x0000027C1A0C2FF0, 16 bytes long.
Data: <H6 | > 48 36 0C 1A 7C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027C1A0C28C0, 16 bytes long.
Data: < 6 | > 20 36 0C 1A 7C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027C1A0C2870, 16 bytes long.
Data: < ± | > A0 B1 0B 1A 7C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027C1A0BB1A0, 40 bytes long.
Data: <p( | @¶À | > 70 28 0C 1A 7C 02 00 00 40 B6 C0 1B 7C 02 00 00
{256} normal block at 0x0000027C1A0C2A50, 16 bytes long.
Data: < 6 | > 00 36 0C 1A 7C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000027C1A0C2DC0, 16 bytes long.
Data: <Ø5 | > D8 35 0C 1A 7C 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000027C1A0BC240, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000027C1A0C3400, 16 bytes long.
Data: <°5 | > B0 35 0C 1A 7C 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000027C1A0C35B0, 992 bytes long.
Data: < 4 | @Â | > 00 34 0C 1A 7C 02 00 00 40 C2 0B 1A 7C 02 00 00
{88} normal block at 0x0000027C1A0BC960, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000027C1A0B6A00, 16 bytes long.
Data: <@­ | > 40 AD 0B 1A 7C 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000027C1A0BAD40, 40 bytes long.
Data: < j | `É | > 00 6A 0B 1A 7C 02 00 00 60 C9 0B 1A 7C 02 00 00
{65} normal block at 0x0000027C1A0B63C0, 16 bytes long.
Data: < êUÅ÷ > 80 EA 55 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027C1A0B6140, 16 bytes long.
Data: <@éUÅ÷ > 40 E9 55 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027C1A0B5D80, 16 bytes long.
Data: <øWRÅ÷ > F8 57 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027C1A0B6690, 16 bytes long.
Data: <ØWRÅ÷ > D8 57 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027C1A0B6640, 16 bytes long.
Data: <P RÅ÷ > 50 04 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000027C1A0B5FB0, 16 bytes long.
Data: <0 RÅ÷ > 30 04 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000027C1A0B62D0, 16 bytes long.
Data: <à RÅ÷ > E0 02 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000027C1A0B6050, 16 bytes long.
Data: < RÅ÷ > 10 04 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000027C1A0B6B40, 16 bytes long.
Data: <p RÅ÷ > 70 04 52 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000027C1A0B6230, 16 bytes long.
Data: < ÀPÅ÷ > 18 C0 50 C5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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