Task 38580986
| Name | JNK1_A14_A09_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND5589_4 |
| Workunit | 31545147 |
| Created | 12 Dec 2025, 10:01:55 UTC |
| Sent | 12 Dec 2025, 10:01:59 UTC |
| Report deadline | 17 Dec 2025, 10:01:59 UTC |
| Received | 12 Dec 2025, 22:53:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 593978 |
| Run time | 7 hours 4 min 6 sec |
| CPU time | 5 hours 32 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,494.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 716.50 MB |
| Peak swap size | 12.90 GB |
| Peak disk usage | 4.44 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
05:04:21 (2412): wrapper (7.9.26016): starting
05:04:21 (2412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09_out_merged_nowater.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
05:04:23 (2412): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:04:23 (2412): 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\35\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\35\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 C:\ProgramData\BOINC\slots\35\pip-build-env-wvpxy2n0\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\35\pip-build-env-wvpxy2n0\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\35\pip-build-env-wvpxy2n0\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\35\pip-modern-metadata-gg4g58ti\atom_openmm.egg-info
writing C:\ProgramData\BOINC\slots\35\pip-modern-metadata-gg4g58ti\atom_openmm.egg-info\PKG-INFO
writing dependency_links to C:\ProgramData\BOINC\slots\35\pip-modern-metadata-gg4g58ti\atom_openmm.egg-info\dependency_links.txt
writing entry points to C:\ProgramData\BOINC\slots\35\pip-modern-metadata-gg4g58ti\atom_openmm.egg-info\entry_points.txt
writing requirements to C:\ProgramData\BOINC\slots\35\pip-modern-metadata-gg4g58ti\atom_openmm.egg-info\requires.txt
writing top-level names to C:\ProgramData\BOINC\slots\35\pip-modern-metadata-gg4g58ti\atom_openmm.egg-info\top_level.txt
writing manifest file 'C:\ProgramData\BOINC\slots\35\pip-modern-metadata-gg4g58ti\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'C:\ProgramData\BOINC\slots\35\pip-modern-metadata-gg4g58ti\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'C:\ProgramData\BOINC\slots\35\pip-modern-metadata-gg4g58ti\atom_openmm.egg-info\SOURCES.txt'
creating 'C:\ProgramData\BOINC\slots\35\pip-modern-metadata-gg4g58ti\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
C:\ProgramData\BOINC\slots\35\pip-build-env-wvpxy2n0\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\35\pip-wheel-wemc7sf5\.tmp-ksh103ez\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\35\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835219} normal block at 0x000001AF41E3BDA0, 8 bytes long.
Data: < A > 00 00 E0 41 AF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001AF439410D0, 1080 bytes long.
Data: <(' L > 28 27 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AF41E45180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:49:17 (2716): wrapper (7.9.26016): starting
10:49:17 (2716): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x00000136DC056670, 8 bytes long.
Data: < 6 > 00 00 B7 DD 36 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x00000136DDE078C0, 1080 bytes long.
Data: < e x > C0 65 00 00 CD CD CD CD 78 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000136DC0613D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:14:54 (18348): wrapper (7.9.26016): starting
11:14:54 (18348): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x0000017A9C9E6990, 8 bytes long.
Data: < z > 00 00 9C 9C 7A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000017A9E629120, 1080 bytes long.
Data: < t > AC 05 00 00 CD CD CD CD 74 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017A9C9F1670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:59:14 (24324): wrapper (7.9.26016): starting
11:59:14 (24324): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x00000185D87E6440, 8 bytes long.
Data: < v > 00 00 76 D8 85 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x00000185DA4D85E0, 1080 bytes long.
Data: < W > E4 57 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000185D87F1500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:06:20 (21660): wrapper (7.9.26016): starting
12:06:20 (21660): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x000001A9CBA07330, 8 bytes long.
Data: < > 00 00 9C CB A9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001A9CD6D42B0, 1080 bytes long.
Data: <|6 4 > 7C 36 00 00 CD CD CD CD 34 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A9CBA13210, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:10:16 (12832): wrapper (7.9.26016): starting
13:10:16 (12832): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x000002BA8E2A87C0, 8 bytes long.
Data: < # > 00 00 23 8E BA 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000002BA8E38E6D0, 1080 bytes long.
Data: <,] > 2C 5D 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002BA8E2B3D50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:39:59 (14544): wrapper (7.9.26016): starting
13:39:59 (14544): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x0000023D95046530, 8 bytes long.
Data: < = > 00 00 9A 96 3D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000023D96C578C0, 1080 bytes long.
Data: < > 8C 09 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023D950513D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:52:00 (24396): wrapper (7.9.26016): starting
13:52:00 (24396): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x0000028F44C37340, 8 bytes long.
Data: < F > 00 00 98 46 8F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000028F468778C0, 1080 bytes long.
Data: <(? ( > 28 3F 00 00 CD CD CD CD 28 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000028F44C413D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:18:15 (19124): wrapper (7.9.26016): starting
14:18:15 (19124): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x000001B0AD308180, 8 bytes long.
Data: < ( > 00 00 28 AD B0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001B0AF114790, 1080 bytes long.
Data: < _ h > 04 5F 00 00 CD CD CD CD 68 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B0AD3132A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:31:42 (19980): wrapper (7.9.26016): starting
14:31:42 (19980): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x00000230E24C8040, 8 bytes long.
Data: < G 0 > 00 00 47 E2 30 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x00000230E417DFD0, 1080 bytes long.
Data: < Z > 94 5A 00 00 CD CD CD CD 08 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000230E24D4440, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:09:35 (11096): wrapper (7.9.26016): starting
15:09:35 (11096): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x0000025ECE836D50, 8 bytes long.
Data: < { ^ > 00 00 7B CE 5E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000025ED04C8220, 1080 bytes long.
Data: < p > E4 09 00 00 CD CD CD CD 70 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025ECE8413D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:18:16 (7552): wrapper (7.9.26016): starting
15:18:16 (7552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x00000231DF8C6DF0, 8 bytes long.
Data: < 1 1 > 00 00 31 E1 31 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x00000231E16A8220, 1080 bytes long.
Data: < , X > 84 2C 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000231DF8D13D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:41:00 (2124): wrapper (7.9.26016): starting
15:41:00 (2124): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x000001FF9ADF77E0, 8 bytes long.
Data: < > 00 00 D6 9A FF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001FF9CA942B0, 1080 bytes long.
Data: < > E0 06 00 00 CD CD CD CD AC 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001FF9AE03210, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:52:13 (19408): wrapper (7.9.26016): starting
17:52:13 (19408): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\openmm_async_re.py", line 432, in __init__
replica = OMMReplicaATM(i, self.basename, self.service_worker, self.logger, self.keywords)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
self.load_checkpoint()
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
self.worker.simulation.loadState(ckptfile)
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
self.context.setState(mm.XmlSerializer.deserialize(xml))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\openmm\openmm.py", line 19618, in deserialize
raise ValueError("Invalid input string")
ValueError: Invalid input string
During handling of the above exception, another exception occurred:
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\35\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
self._exit("Error when creating replica.")
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
self.update_state_of_replica(repl)
File "C:\ProgramData\BOINC\slots\35\Lib\site-packages\atom_openmm\openmm_async_re.py", line 86, in update_state_of_replica
stateid = self.status[repl]['stateid_current']
^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\35\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 'status'
17:52:45 (19408): C:/Windows/system32/cmd.exe exited; CPU time 12.765625
17:52:45 (19408): app exit status: 0x16
17:52:45 (19408): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 519472 bytes.
Dumping objects ->
{3849991} normal block at 0x0000011E12BC0990, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849980} normal block at 0x0000011E12BC08B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849969} normal block at 0x0000011E12BC15D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849958} normal block at 0x0000011E12BC1100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849947} normal block at 0x0000011E12BC1560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849916} normal block at 0x0000011E12C6B620, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849905} normal block at 0x0000011E12D0B420, 85 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) : {3849902} normal block at 0x0000011E11047100, 8 bytes long.
Data: < > 00 00 02 11 1E 01 00 00
{3849252} normal block at 0x0000011E12D0AAC0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848636} normal block at 0x0000011E11046CF0, 8 bytes long.
Data: <` Ä > 60 1B C4 12 1E 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000011E11050FD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000011E11035CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000011E11052B00, 16 bytes long.
Data: < 6 > 08 36 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000011E11052AB0, 16 bytes long.
Data: <à5 > E0 35 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000011E1104CF60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000011E11052A60, 16 bytes long.
Data: <¸5 > B8 35 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000011E11052A10, 16 bytes long.
Data: < 5 > 90 35 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000011E110529C0, 16 bytes long.
Data: <h5 > 68 35 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000011E11052970, 16 bytes long.
Data: <@5 > 40 35 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000011E1104C780, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000011E11051F70, 16 bytes long.
Data: <x\ > 78 5C 03 11 1E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000011E1104DCE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000011E11051F20, 16 bytes long.
Data: <P\ > 50 5C 03 11 1E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000011E110528D0, 16 bytes long.
Data: <(\ > 28 5C 03 11 1E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000011E11052880, 16 bytes long.
Data: < \ > 00 5C 03 11 1E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000011E11052150, 16 bytes long.
Data: <Ø[ > D8 5B 03 11 1E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000011E110525B0, 16 bytes long.
Data: <°[ > B0 5B 03 11 1E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000011E11052C40, 16 bytes long.
Data: < [ > 88 5B 03 11 1E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000011E1104DC80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000011E110520B0, 16 bytes long.
Data: <`[ > 60 5B 03 11 1E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000011E11035B60, 320 bytes long.
Data: <° Ü > B0 20 05 11 1E 01 00 00 80 DC 04 11 1E 01 00 00
{272} normal block at 0x0000011E11052560, 16 bytes long.
Data: < 5 > 20 35 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000011E110524C0, 16 bytes long.
Data: <ø4 > F8 34 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000011E1104DB60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000011E11052420, 16 bytes long.
Data: <Ð4 > D0 34 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000011E1104D500, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000011E110527E0, 16 bytes long.
Data: < 4 > 18 34 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000011E11052060, 16 bytes long.
Data: <ð3 > F0 33 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000011E11052E70, 16 bytes long.
Data: <È3 > C8 33 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000011E110523D0, 16 bytes long.
Data: < 3 > A0 33 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000011E11052650, 16 bytes long.
Data: <x3 > 78 33 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000011E11052330, 16 bytes long.
Data: <P3 > 50 33 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000011E11052290, 16 bytes long.
Data: < Ç > 10 C7 04 11 1E 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000011E1104C710, 40 bytes long.
Data: < " ¶Æ > 90 22 05 11 1E 01 00 00 20 B6 C6 12 1E 01 00 00
{258} normal block at 0x0000011E11052790, 16 bytes long.
Data: <03 > 30 33 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000011E11052240, 16 bytes long.
Data: < 3 > 08 33 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000011E1104D200, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000011E110526F0, 16 bytes long.
Data: <à2 > E0 32 05 11 1E 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000011E110532E0, 992 bytes long.
Data: <ð& Ò > F0 26 05 11 1E 01 00 00 00 D2 04 11 1E 01 00 00
{90} normal block at 0x0000011E1104D560, 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 0x0000011E11047240, 16 bytes long.
Data: < Ë > 00 CB 04 11 1E 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000011E1104CB00, 40 bytes long.
Data: <@r `Õ > 40 72 04 11 1E 01 00 00 60 D5 04 11 1E 01 00 00
{67} normal block at 0x0000011E11046CA0, 16 bytes long.
Data: < ê†|÷ > 80 EA 86 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000011E11047060, 16 bytes long.
Data: <@é†|÷ > 40 E9 86 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000011E11046520, 16 bytes long.
Data: <øWƒ|÷ > F8 57 83 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000011E11046B10, 16 bytes long.
Data: <ØWƒ|÷ > D8 57 83 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000011E110464D0, 16 bytes long.
Data: <P ƒ|÷ > 50 04 83 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000011E110467F0, 16 bytes long.
Data: <0 ƒ|÷ > 30 04 83 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000011E11046AC0, 16 bytes long.
Data: <à ƒ|÷ > E0 02 83 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000011E110466B0, 16 bytes long.
Data: < ƒ|÷ > 10 04 83 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000011E11046C00, 16 bytes long.
Data: <p ƒ|÷ > 70 04 83 7C F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000011E110471F0, 16 bytes long.
Data: < À |÷ > 18 C0 81 7C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra