Task 38582777
| Name | JNK1_A28_A14_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND4074_1 |
| Workunit | 31546143 |
| Created | 13 Dec 2025, 11:39:39 UTC |
| Sent | 13 Dec 2025, 11:39:41 UTC |
| Report deadline | 18 Dec 2025, 11:39:41 UTC |
| Received | 13 Dec 2025, 11:46:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 599128 |
| Run time | 3 min 36 sec |
| CPU time | 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,814.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 63.50 MB |
| Peak swap size | 47.45 MB |
| Peak disk usage | 4.08 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>
12:42:56 (49660): wrapper (7.9.26016): starting
12:42:56 (49660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A14_0.pdb
QB_A28_A14_0.xml
QB_A28_A14_equil.pdb
QB_A28_A14.inpcrd
QB_A28_A14_input.yaml
QB_A28_A14_mdlambda.pdb
QB_A28_A14_min.pdb
QB_A28_A14_npt.pdb
QB_A28_A14_out_merged_nowater.pdb
QB_A28_A14.pdb
QB_A28_A14.prmtop
QB_A28_A14_sys.xml
QB_A28_A14_therm.pdb
run.bat
run.sh
12:42:59 (49660): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:42:59 (49660): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Das System kann die angegebene Datei nicht finden.
C:\ProgramData\BOINC\slots\0\Library\etc\OpenCL\vendors\temp.txt konnte nicht gefunden werden
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\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 C:\ProgramData\BOINC\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
Using cached 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)
Using cached 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 C:\ProgramData\BOINC\slots\0\pip-build-env-a9xx2cjn\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
C:\ProgramData\BOINC\slots\0\pip-build-env-a9xx2cjn\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)
C:\ProgramData\BOINC\slots\0\pip-build-env-a9xx2cjn\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 C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm.egg-info
writing C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm.egg-info\PKG-INFO
writing dependency_links to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm.egg-info\dependency_links.txt
writing entry points to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm.egg-info\entry_points.txt
writing requirements to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm.egg-info\requires.txt
writing top-level names to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm.egg-info\top_level.txt
writing manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm.egg-info\SOURCES.txt'
creating 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-vmeik_61\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
C:\ProgramData\BOINC\slots\0\pip-build-env-a9xx2cjn\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 'C:\ProgramData\BOINC\slots\0\pip-wheel-skaawdy8\.tmp-x7kbqcxh\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\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.
Could not find platform independent libraries <prefix>
Python path configuration:
PYTHONHOME = (not set)
PYTHONPATH = 'C:\ProgramData\BOINC\slots\0\Lib\python3.11\site-packages'
program name = 'python.exe'
isolated = 0
environment = 1
user site = 1
safe_path = 0
import site = 1
is in build tree = 0
stdlib dir = 'C:\ProgramData\BOINC\slots\0\Lib'
sys._base_executable = 'C:\\ProgramData\\BOINC\\slots\\0\\python.exe'
sys.base_prefix = 'C:\\ProgramData\\BOINC\\slots\\0'
sys.base_exec_prefix = 'C:\\ProgramData\\BOINC\\slots\\0'
sys.platlibdir = 'DLLs'
sys.executable = 'C:\\ProgramData\\BOINC\\slots\\0\\python.exe'
sys.prefix = 'C:\\ProgramData\\BOINC\\slots\\0'
sys.exec_prefix = 'C:\\ProgramData\\BOINC\\slots\\0'
sys.path = [
'C:\\ProgramData\\BOINC\\slots\\0\\Lib\\python3.11\\site-packages',
'C:\\ProgramData\\BOINC\\slots\\0\\python311.zip',
'C:\\ProgramData\\BOINC\\slots\\0\\DLLs',
'C:\\ProgramData\\BOINC\\slots\\0\\Lib',
'C:\\ProgramData\\BOINC\\slots\\0',
]
Fatal Python error: init_fs_encoding: failed to get the Python codec of the filesystem encoding
Python runtime state: core initialized
ModuleNotFoundError: No module named 'encodings'
Current thread 0x000096b0 (most recent call first):
<no Python frame>
12:44:12 (49660): C:/Windows/system32/cmd.exe exited; CPU time 10.359375
12:44:12 (49660): app exit status: 0x16
12:44:12 (49660): 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: 2382607 bytes.
Dumping objects ->
{3835213} normal block at 0x00000209F7FE3AF0, 48 bytes long.
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{3835202} normal block at 0x00000209F7FE2F20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x00000209F7FE2D60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835180} normal block at 0x00000209F7FE2E40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x00000209F61AECC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835138} normal block at 0x00000209F7FE26F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835125} normal block at 0x00000209F61754C0, 8 bytes long.
Data: < ö > 00 00 0F F6 09 02 00 00
{3833969} normal block at 0x00000209F6175D80, 8 bytes long.
Data: <Ðë ö > D0 EB 12 F6 09 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000209F61318E0, 260 bytes long.
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{277} normal block at 0x00000209F61AFEC0, 16 bytes long.
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x00000209F61AF970, 16 bytes long.
Data: < ö > 20 05 1B F6 09 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000209F61B0520, 992 bytes long.
Data: <pù ö à“ ö > 70 F9 1A F6 09 02 00 00 E0 93 17 F6 09 02 00 00
{98} normal block at 0x00000209F6179A40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x00000209F6175880, 16 bytes long.
Data: < ë ö > 00 EB 1A F6 09 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000209F61AEB00, 40 bytes long.
Data: < X ö @š ö > 80 58 17 F6 09 02 00 00 40 9A 17 F6 09 02 00 00
{75} normal block at 0x00000209F6175920, 16 bytes long.
Data: < êP×ö > 80 EA 50 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000209F61760A0, 16 bytes long.
Data: <@éP×ö > 40 E9 50 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000209F6175510, 16 bytes long.
Data: <øWM×ö > F8 57 4D D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000209F6175C90, 16 bytes long.
Data: <ØWM×ö > D8 57 4D D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000209F6175BA0, 16 bytes long.
Data: <P M×ö > 50 04 4D D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000209F6175470, 16 bytes long.
Data: <0 M×ö > 30 04 4D D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000209F61755B0, 16 bytes long.
Data: <à M×ö > E0 02 4D D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000209F6175CE0, 16 bytes long.
Data: < M×ö > 10 04 4D D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000209F6176050, 16 bytes long.
Data: <p M×ö > 70 04 4D D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000209F6175C40, 16 bytes long.
Data: < ÀK×ö > 18 C0 4B D7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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