Task 38660939
| Name | test_874-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5913_0 |
| Workunit | 31604396 |
| Created | 24 Oct 2026, 14:58:14 UTC |
| Sent | 24 Oct 2026, 15:04:34 UTC |
| Report deadline | 29 Oct 2026, 15:04:34 UTC |
| Received | 25 Oct 2026, 9:27:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 598601 |
| Run time | 2 min 56 sec |
| CPU time | 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,987.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 68.36 MB |
| Peak swap size | 4.18 GB |
| Peak disk usage | 3.49 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Det g�r inte att k�ra (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:24:36 (29256): wrapper (7.9.26016): starting
10:24:36 (29256): 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
10:24:38 (29256): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:24:38 (29256): 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\12\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\12\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 13.1 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\12\pip-build-env-6er8x6n0\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\12\pip-build-env-6er8x6n0\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\12\pip-build-env-6er8x6n0\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\12\pip-modern-metadata-rbmq7zmm\atom_openmm.egg-info
writing C:\ProgramData\BOINC\slots\12\pip-modern-metadata-rbmq7zmm\atom_openmm.egg-info\PKG-INFO
writing dependency_links to C:\ProgramData\BOINC\slots\12\pip-modern-metadata-rbmq7zmm\atom_openmm.egg-info\dependency_links.txt
writing entry points to C:\ProgramData\BOINC\slots\12\pip-modern-metadata-rbmq7zmm\atom_openmm.egg-info\entry_points.txt
writing requirements to C:\ProgramData\BOINC\slots\12\pip-modern-metadata-rbmq7zmm\atom_openmm.egg-info\requires.txt
writing top-level names to C:\ProgramData\BOINC\slots\12\pip-modern-metadata-rbmq7zmm\atom_openmm.egg-info\top_level.txt
writing manifest file 'C:\ProgramData\BOINC\slots\12\pip-modern-metadata-rbmq7zmm\atom_openmm.egg-info\SOURCES.txt'
reading manifest file 'C:\ProgramData\BOINC\slots\12\pip-modern-metadata-rbmq7zmm\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'C:\ProgramData\BOINC\slots\12\pip-modern-metadata-rbmq7zmm\atom_openmm.egg-info\SOURCES.txt'
creating 'C:\ProgramData\BOINC\slots\12\pip-modern-metadata-rbmq7zmm\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
C:\ProgramData\BOINC\slots\12\pip-build-env-6er8x6n0\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\\12\\pip-wheel-yhhh5jrr\\.tmp-3xxnhzug\\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\12\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 "C:\ProgramData\BOINC\slots\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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 "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
self.load_system()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommsystem.py", line 105, in load_system
self.system = XmlSerializer.deserialize(input.read())
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
return XmlSerializer.deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
return _openmm.XmlSerializer_deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Unknown property 'type' in node ''
10:25:57 (29256): C:/Windows/system32/cmd.exe exited; CPU time 6.562500
10:25:57 (29256): app exit status: 0x16
10:25:57 (29256): 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: 1469457 bytes.
Dumping objects ->
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Data: <¸e‡Ú> > B8 65 87 DA 3E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023EDA875880, 16 bytes long.
Data: < e‡Ú> > 90 65 87 DA 3E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023EDA875970, 16 bytes long.
Data: <he‡Ú> > 68 65 87 DA 3E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023EDA8760A0, 16 bytes long.
Data: <@e‡Ú> > 40 65 87 DA 3E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023EDA875790, 16 bytes long.
Data: < P‡Ú> > 00 50 87 DA 3E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023EDA875000, 40 bytes long.
Data: < W‡Ú> p]KÜ> > 90 57 87 DA 3E 02 00 00 70 5D 4B DC 3E 02 00 00
{262} normal block at 0x0000023EDA875920, 16 bytes long.
Data: < e‡Ú> > 20 65 87 DA 3E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023EDA8762D0, 16 bytes long.
Data: <ød‡Ú> > F8 64 87 DA 3E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023EDA871640, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000023EDA8756F0, 16 bytes long.
Data: <Ðd‡Ú> > D0 64 87 DA 3E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023EDA8764D0, 992 bytes long.
Data: <ðV‡Ú> @ ‡Ú> > F0 56 87 DA 3E 02 00 00 40 16 87 DA 3E 02 00 00
{94} normal block at 0x0000023EDA871880, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000023EDA870010, 16 bytes long.
Data: <ÀJ‡Ú> > C0 4A 87 DA 3E 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000023EDA874AC0, 40 bytes long.
Data: < ‡Ú> ‡Ú> > 10 00 87 DA 3E 02 00 00 80 18 87 DA 3E 02 00 00
{71} normal block at 0x0000023EDA86FED0, 16 bytes long.
Data: < ê,äö > 80 EA 2C E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023EDA870650, 16 bytes long.
Data: <@é,äö > 40 E9 2C E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023EDA8700B0, 16 bytes long.
Data: <øW)äö > F8 57 29 E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023EDA86FA20, 16 bytes long.
Data: <ØW)äö > D8 57 29 E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023EDA870240, 16 bytes long.
Data: <P )äö > 50 04 29 E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023EDA86FFC0, 16 bytes long.
Data: <0 )äö > 30 04 29 E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023EDA870470, 16 bytes long.
Data: <à )äö > E0 02 29 E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023EDA870510, 16 bytes long.
Data: < )äö > 10 04 29 E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023EDA8705B0, 16 bytes long.
Data: <p )äö > 70 04 29 E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023EDA8703D0, 16 bytes long.
Data: < À'äö > 18 C0 27 E4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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