| Name | PFKFB3_A33_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND3563_0 |
| Workunit | 31548119 |
| Created | 17 Dec 2025, 18:32:46 UTC |
| Sent | 17 Dec 2025, 18:32:52 UTC |
| Report deadline | 22 Dec 2025, 18:32:52 UTC |
| Received | 21 Dec 2025, 13:24:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619020 |
| Run time | 14 hours 39 min 12 sec |
| CPU time | 13 hours 48 min 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,051.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.98 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 4.95 GB |
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
19:51:35 (18588): wrapper (7.9.26016): starting
19:51:35 (18588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A37_0.pdb
QB_A33_A37_0.xml
QB_A33_A37_equil.pdb
QB_A33_A37.inpcrd
QB_A33_A37_input.yaml
QB_A33_A37_mdlambda.pdb
QB_A33_A37_min.pdb
QB_A33_A37_npt.pdb
QB_A33_A37.pdb
QB_A33_A37.prmtop
QB_A33_A37_sys.xml
QB_A33_A37_therm.pdb
run.bat
run.sh
19:51:38 (18588): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:51:38 (18588): 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 'H:\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 H:\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
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 H:\BOINC\slots\0\pip-build-env-y9ute_u7\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
H:\BOINC\slots\0\pip-build-env-y9ute_u7\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)
H:\BOINC\slots\0\pip-build-env-y9ute_u7\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 H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info
writing H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\PKG-INFO
writing dependency_links to H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\dependency_links.txt
writing entry points to H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\entry_points.txt
writing requirements to H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\requires.txt
writing top-level names to H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\top_level.txt
writing manifest file 'H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm.egg-info\SOURCES.txt'
creating 'H:\BOINC\slots\0\pip-modern-metadata-pgfsv56d\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
H:\BOINC\slots\0\pip-build-env-y9ute_u7\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 'H:\BOINC\slots\0\pip-wheel-1a85n565\.tmp-e7im2xvp\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 'H:\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.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:33:54 (13844): wrapper (7.9.26016): starting
18:33:54 (13844): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "H:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849905} normal block at 0x0000023F2F0B8B60, 8 bytes long.
Data: < 0? > 00 00 A3 30 3F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x0000023F2F1115B0, 1080 bytes long.
Data: < M > A4 4D 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023F2F0C3410, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:02:42 (15296): wrapper (7.9.26016): starting
15:02:42 (15296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "H:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
19:57:54 (15296): C:/Windows/system32/cmd.exe exited; CPU time 16601.453125
19:57:54 (15296): app exit status: 0x40010004
19:57:54 (15296): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 309055132 bytes.
Dumping objects ->
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{3849908} normal block at 0x000001A07FB20AC0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3849905} normal block at 0x000001A07FAC8070, 8 bytes long.
Data: < ý   > 00 00 FD 7F A0 01 00 00
{3849268} normal block at 0x000001A07FB20780, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848650} normal block at 0x000001A07FAC8520, 8 bytes long.
Data: <P ²   > 50 1D B2 7F A0 01 00 00
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Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{264} normal block at 0x000001A07FAD46D0, 16 bytes long.
Data: <øX­   > F8 58 AD 7F A0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A07FACE320, 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 0x000001A07FAD5030, 16 bytes long.
Data: <ÐX­   > D0 58 AD 7F A0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A07FAD58D0, 992 bytes long.
Data: <0P­   㬠  > 30 50 AD 7F A0 01 00 00 20 E3 AC 7F A0 01 00 00
{97} normal block at 0x000001A07FACD720, 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 0x000001A07FAC8750, 16 bytes long.
Data: <`Ь   > 60 D0 AC 7F A0 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001A07FACD060, 40 bytes long.
Data: <P‡¬   ׬   > 50 87 AC 7F A0 01 00 00 20 D7 AC 7F A0 01 00 00
{74} normal block at 0x000001A07FAC82F0, 16 bytes long.
Data: < êsºö > 80 EA 73 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A07FAC7FD0, 16 bytes long.
Data: <@ésºö > 40 E9 73 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A07FAC8C50, 16 bytes long.
Data: <øWpºö > F8 57 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A07FAC7F30, 16 bytes long.
Data: <ØWpºö > D8 57 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A07FAC8610, 16 bytes long.
Data: <P pºö > 50 04 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A07FAC8AC0, 16 bytes long.
Data: <0 pºö > 30 04 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A07FAC84D0, 16 bytes long.
Data: <à pºö > E0 02 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A07FAC8A70, 16 bytes long.
Data: < pºö > 10 04 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A07FAC8430, 16 bytes long.
Data: <p pºö > 70 04 70 BA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A07FAC8200, 16 bytes long.
Data: < Ànºö > 18 C0 6E BA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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