Task 38583443
| Name | JNK1_A27_A38_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND6500_1 |
| Workunit | 31547221 |
| Created | 14 Dec 2025, 5:22:30 UTC |
| Sent | 14 Dec 2025, 5:22:35 UTC |
| Report deadline | 19 Dec 2025, 5:22:35 UTC |
| Received | 15 Dec 2025, 21:36:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647453 |
| Run time | 58 min 24 sec |
| CPU time | 56 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,746.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 714.22 MB |
| Peak swap size | 13.02 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:58:42 (40288): wrapper (7.9.26016): starting
23:58:42 (40288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A38_0.pdb
QB_A27_A38_0.xml
QB_A27_A38_equil.pdb
QB_A27_A38.inpcrd
QB_A27_A38_input.yaml
QB_A27_A38_mdlambda.pdb
QB_A27_A38_min.pdb
QB_A27_A38_npt.pdb
QB_A27_A38_out_merged_nowater.pdb
QB_A27_A38.pdb
QB_A27_A38.prmtop
QB_A27_A38_sys.xml
QB_A27_A38_therm.pdb
run.bat
run.sh
23:58:44 (40288): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:58:44 (40288): 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\10\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\10\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\10\pip-build-env-fue_ws9x\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\10\pip-build-env-fue_ws9x\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\10\pip-build-env-fue_ws9x\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\10\pip-modern-metadata-ncf9z9c4\atom_openmm.egg-info
writing C:\ProgramData\BOINC\slots\10\pip-modern-metadata-ncf9z9c4\atom_openmm.egg-info\PKG-INFO
writing dependency_links to C:\ProgramData\BOINC\slots\10\pip-modern-metadata-ncf9z9c4\atom_openmm.egg-info\dependency_links.txt
writing entry points to C:\ProgramData\BOINC\slots\10\pip-modern-metadata-ncf9z9c4\atom_openmm.egg-info\entry_points.txt
writing requirements to C:\ProgramData\BOINC\slots\10\pip-modern-metadata-ncf9z9c4\atom_openmm.egg-info\requires.txt
writing top-level names to C:\ProgramData\BOINC\slots\10\pip-modern-metadata-ncf9z9c4\atom_openmm.egg-info\top_level.txt
writing manifest file 'C:\ProgramData\BOINC\slots\10\pip-modern-metadata-ncf9z9c4\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'C:\ProgramData\BOINC\slots\10\pip-modern-metadata-ncf9z9c4\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'C:\ProgramData\BOINC\slots\10\pip-modern-metadata-ncf9z9c4\atom_openmm.egg-info\SOURCES.txt'
creating 'C:\ProgramData\BOINC\slots\10\pip-modern-metadata-ncf9z9c4\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
C:\ProgramData\BOINC\slots\10\pip-build-env-fue_ws9x\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\10\pip-wheel-zigvx4ga\.tmp-ft3o6cxi\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\10\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) : {3835121} normal block at 0x0000027BAABFE1A0, 8 bytes long.
Data: < { > 00 00 BA AA 7B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000027BAC9F9430, 1080 bytes long.
Data: <p > 70 87 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000027BAABF1500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:15:03 (41076): wrapper (7.9.26016): starting
00:15:03 (41076): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x000001F09EE16730, 8 bytes long.
Data: < 8 > 00 00 38 9F F0 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000001F09EE17020, 1080 bytes long.
Data: < > E0 A0 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
00:18:02 (4340): wrapper (7.9.26016): starting
00:18:02 (4340): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x0000024D98906290, 8 bytes long.
Data: < M > 00 00 EF 98 4D 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000024D98907120, 1080 bytes long.
Data: < > 14 8C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
01:27:51 (41372): wrapper (7.9.26016): starting
01:27:51 (41372): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x0000021371726950, 8 bytes long.
Data: < q > 00 00 BB 71 13 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000021371727060, 1080 bytes long.
Data: < > 98 87 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
03:57:13 (30764): wrapper (7.9.26016): starting
03:57:13 (30764): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x000001B88D506550, 8 bytes long.
Data: < K > 00 00 4B 8D B8 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000001B88D507070, 1080 bytes long.
Data: < z > D8 7A 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
09:50:54 (9200): wrapper (7.9.26016): starting
09:50:54 (9200): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x0000020067C45CE0, 8 bytes long.
Data: < h > 00 00 00 68 00 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000020067C47020, 1080 bytes long.
Data: < } > FC 7D 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
11:55:04 (19804): wrapper (7.9.26016): starting
11:55:04 (19804): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x00000237A0767470, 8 bytes long.
Data: < 7 > 00 00 B2 A0 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x00000237A0768080, 1080 bytes long.
Data: < q > 84 71 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:04:10 (38376): wrapper (7.9.26016): starting
12:04:10 (38376): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x00000207832864E0, 8 bytes long.
Data: < # > 00 00 23 83 07 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000020783287050, 1080 bytes long.
Data: < v > 80 76 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:43:54 (35024): wrapper (7.9.26016): starting
15:43:54 (35024): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x000002904AD46A90, 8 bytes long.
Data: < J > 00 00 D0 4A 90 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000002904AD47D30, 1080 bytes long.
Data: <8 > 38 1B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:10:05 (39644): wrapper (7.9.26016): starting
16:10:05 (39644): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x0000023B9CEB5E80, 8 bytes long.
Data: < 9 ; > 00 00 39 9D 3B 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000023B9CEB7120, 1080 bytes long.
Data: < \ > 9C 5C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:50:15 (15912): wrapper (7.9.26016): starting
16:50:15 (15912): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x00000170667C6190, 8 bytes long.
Data: < fp > 00 00 CC 66 70 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x00000170667C7020, 1080 bytes long.
Data: < > 98 9B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
19:05:51 (42968): wrapper (7.9.26016): starting
19:05:51 (42968): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x000001A585E363D0, 8 bytes long.
Data: < 0 > 00 00 30 86 A5 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000001A585E37120, 1080 bytes long.
Data: <0 > 30 8F 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
19:37:40 (24368): wrapper (7.9.26016): starting
19:37:40 (24368): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x0000018953336240, 8 bytes long.
Data: < /S > 00 00 2F 53 89 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000018953337120, 1080 bytes long.
Data: < : > D4 3A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
20:33:37 (21108): wrapper (7.9.26016): starting
20:33:37 (21108): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x0000026681DD5ED0, 8 bytes long.
Data: < f > 00 00 D3 81 66 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000026681DD7120, 1080 bytes long.
Data: <H` > 48 60 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
00:09:27 (26852): wrapper (7.9.26016): starting
00:09:27 (26852): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x000001F392C16410, 8 bytes long.
Data: < # > 00 00 23 93 F3 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000001F392C17020, 1080 bytes long.
Data: < > 14 7F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:03:18 (7496): wrapper (7.9.26016): starting
08:03:18 (7496): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x000001963A3D6740, 8 bytes long.
Data: < 7: > 00 00 37 3A 96 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000001963A3D7120, 1080 bytes long.
Data: < > A0 8F 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00
Object dump complete.
09:29:35 (44632): wrapper (7.9.26016): starting
09:29:35 (44632): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x000001FEE6137180, 8 bytes long.
Data: < _ > 00 00 5F E6 FE 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000001FEE6138010, 1080 bytes long.
Data: <8j > 38 6A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
10:45:17 (31424): wrapper (7.9.26016): starting
10:45:17 (31424): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x00000281576A68F0, 8 bytes long.
Data: < W > 00 00 B5 57 81 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x00000281576A6EC0, 1080 bytes long.
Data: < ! > E4 21 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
13:06:19 (48040): wrapper (7.9.26016): starting
13:06:19 (48040): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x000002BB0A2662D0, 8 bytes long.
Data: < > 00 00 7F 0A BB 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000002BB0A267020, 1080 bytes long.
Data: < > E4 AE 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
13:34:31 (45224): wrapper (7.9.26016): starting
13:34:31 (45224): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
self.load_checkpoint()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
self.worker.simulation.loadState(ckptfile)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
self.context.setState(mm.XmlSerializer.deserialize(xml))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
self._exit("Error when creating replica.")
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
self.update_state_of_replica(repl)
File "C:\ProgramData\BOINC\slots\10\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\10\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'
13:34:51 (45224): C:/Windows/system32/cmd.exe exited; CPU time 9.843750
13:34:51 (45224): app exit status: 0x16
13:34:51 (45224): 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: 383049 bytes.
Dumping objects ->
{1549} normal block at 0x0000018B610A5130, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x0000018B610A51A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x0000018B610A52F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1516} normal block at 0x0000018B610A5280, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1505} normal block at 0x0000018B610A5600, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1474} normal block at 0x0000018B61090230, 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) : {1461} normal block at 0x0000018B610A5E30, 8 bytes long.
Data: < a > 00 00 02 61 8B 01 00 00
{311} normal block at 0x0000018B610A5D40, 8 bytes long.
Data: < q a > 20 71 0A 61 8B 01 00 00
{302} normal block at 0x0000018B61092670, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x0000018B610A6330, 16 bytes long.
Data: <(p a > 28 70 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000018B610A65B0, 16 bytes long.
Data: < p a > 00 70 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000018B6109FEF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x0000018B610A6010, 16 bytes long.
Data: < o a > D8 6F 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018B610A68D0, 16 bytes long.
Data: < o a > B0 6F 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000018B610A66A0, 16 bytes long.
Data: < o a > 88 6F 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018B610A6510, 16 bytes long.
Data: <`o a > 60 6F 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018B610A5590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x0000018B610A5DE0, 16 bytes long.
Data: <( a > 28 F6 08 61 8B 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018B6109FD10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x0000018B610A6740, 16 bytes long.
Data: < a > 00 F6 08 61 8B 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018B610A6A60, 16 bytes long.
Data: < a > D8 F5 08 61 8B 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018B610A6240, 16 bytes long.
Data: < a > B0 F5 08 61 8B 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018B610A6650, 16 bytes long.
Data: < a > 88 F5 08 61 8B 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018B610A61F0, 16 bytes long.
Data: <` a > 60 F5 08 61 8B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018B610A61A0, 16 bytes long.
Data: <8 a > 38 F5 08 61 8B 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018B610A0370, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x0000018B610A6290, 16 bytes long.
Data: < a > 10 F5 08 61 8B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018B6108F510, 320 bytes long.
Data: < b a p a > 90 62 0A 61 8B 01 00 00 70 03 0A 61 8B 01 00 00
{281} normal block at 0x0000018B610A5D90, 16 bytes long.
Data: <@o a > 40 6F 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018B610A6C90, 16 bytes long.
Data: < o a > 18 6F 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018B6109FDD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x0000018B610A6920, 16 bytes long.
Data: < n a > F0 6E 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018B6109FD70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x0000018B610A6100, 16 bytes long.
Data: <8n a > 38 6E 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018B610A5FC0, 16 bytes long.
Data: < n a > 10 6E 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018B610A5ED0, 16 bytes long.
Data: < m a > E8 6D 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018B610A6BF0, 16 bytes long.
Data: < m a > C0 6D 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018B610A60B0, 16 bytes long.
Data: < m a > 98 6D 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018B610A6060, 16 bytes long.
Data: <pm a > 70 6D 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018B610A6560, 16 bytes long.
Data: < R a > 10 52 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018B610A5210, 40 bytes long.
Data: <`e a 0 a > 60 65 0A 61 8B 01 00 00 30 02 09 61 8B 01 00 00
{267} normal block at 0x0000018B610A6BA0, 16 bytes long.
Data: <Pm a > 50 6D 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018B610A6C40, 16 bytes long.
Data: <(m a > 28 6D 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018B610A0010, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x0000018B610A6A10, 16 bytes long.
Data: < m a > 00 6D 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018B610A6D00, 992 bytes long.
Data: < j a a > 10 6A 0A 61 8B 01 00 00 10 00 0A 61 8B 01 00 00
{99} normal block at 0x0000018B6109F950, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x0000018B6109E240, 16 bytes long.
Data: <`S a > 60 53 0A 61 8B 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000018B610A5360, 40 bytes long.
Data: <@ a P a > 40 E2 09 61 8B 01 00 00 50 F9 09 61 8B 01 00 00
{76} normal block at 0x0000018B6109E1F0, 16 bytes long.
Data: < > 80 EA 04 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000018B6109DCA0, 16 bytes long.
Data: <@ > 40 E9 04 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000018B6109DB60, 16 bytes long.
Data: < W > F8 57 01 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000018B6109DE30, 16 bytes long.
Data: < W > D8 57 01 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000018B6109E1A0, 16 bytes long.
Data: <P > 50 04 01 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000018B6109E4C0, 16 bytes long.
Data: <0 > 30 04 01 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018B6109DA70, 16 bytes long.
Data: < > E0 02 01 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018B6109D660, 16 bytes long.
Data: < > 10 04 01 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018B6109D890, 16 bytes long.
Data: <p > 70 04 01 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018B6109D840, 16 bytes long.
Data: < > 18 C0 FF BB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra