Task 38582704
| Name | PFKFB3_A12_A10_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND4018_0 |
| Workunit | 31546973 |
| Created | 13 Dec 2025, 9:58:51 UTC |
| Sent | 13 Dec 2025, 9:58:52 UTC |
| Report deadline | 18 Dec 2025, 9:58:52 UTC |
| Received | 17 Dec 2025, 11:23:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622210 |
| Run time | 3 hours 48 min 35 sec |
| CPU time | 3 hours 48 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 3,048.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 769.50 MB |
| Peak swap size | 6.80 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:01:36 (15004): wrapper (7.9.26016): starting
11:01:36 (15004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
11:02:03 (15004): Library/usr/bin/tar.exe exited; CPU time 0.156250
11:02:03 (15004): 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\7\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\7\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\7\pip-build-env-18fsnkri\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\7\pip-build-env-18fsnkri\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\7\pip-build-env-18fsnkri\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\7\pip-modern-metadata-02vk9htt\atom_openmm.egg-info
writing C:\ProgramData\BOINC\slots\7\pip-modern-metadata-02vk9htt\atom_openmm.egg-info\PKG-INFO
writing dependency_links to C:\ProgramData\BOINC\slots\7\pip-modern-metadata-02vk9htt\atom_openmm.egg-info\dependency_links.txt
writing entry points to C:\ProgramData\BOINC\slots\7\pip-modern-metadata-02vk9htt\atom_openmm.egg-info\entry_points.txt
writing requirements to C:\ProgramData\BOINC\slots\7\pip-modern-metadata-02vk9htt\atom_openmm.egg-info\requires.txt
writing top-level names to C:\ProgramData\BOINC\slots\7\pip-modern-metadata-02vk9htt\atom_openmm.egg-info\top_level.txt
writing manifest file 'C:\ProgramData\BOINC\slots\7\pip-modern-metadata-02vk9htt\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'C:\ProgramData\BOINC\slots\7\pip-modern-metadata-02vk9htt\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'C:\ProgramData\BOINC\slots\7\pip-modern-metadata-02vk9htt\atom_openmm.egg-info\SOURCES.txt'
creating 'C:\ProgramData\BOINC\slots\7\pip-modern-metadata-02vk9htt\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
C:\ProgramData\BOINC\slots\7\pip-build-env-18fsnkri\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\7\pip-wheel-wmc7pa8h\.tmp-240otte3\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\7\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) : {3835454} normal block at 0x000001EE3927CDD0, 8 bytes long.
Data: < $9 > 00 00 24 39 EE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001EE3AF9A880, 1080 bytes long.
Data: <xx > 78 78 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001EE3928B8B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:37:13 (3344): wrapper (7.9.26016): starting
10:37:13 (3344): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x000001EA3FAE6000, 8 bytes long.
Data: < ? > 00 00 F9 3F EA 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001EA3FAE6D50, 1080 bytes long.
Data: <P4 > 50 34 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:45:14 (29264): wrapper (7.9.26016): starting
12:45:14 (29264): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x000001890CA763C0, 8 bytes long.
Data: < > 00 00 0D 0D 89 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001890CA76D50, 1080 bytes long.
Data: <4u > 34 75 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
13:20:50 (30172): wrapper (7.9.26016): starting
13:20:50 (30172): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x000001A745FF60B0, 8 bytes long.
Data: < 1F > 00 00 31 46 A7 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001A745FF6C20, 1080 bytes long.
Data: <8- > 38 2D 00 00 CD CD CD CD B4 00 00 00 00 00 00 00
Object dump complete.
08:25:55 (20472): wrapper (7.9.26016): starting
08:25:55 (20472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x0000022072C06890, 8 bytes long.
Data: < s > 00 00 11 73 20 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000022072C07B80, 1080 bytes long.
Data: <\K > 5C 4B 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
10:43:59 (21828): wrapper (7.9.26016): starting
10:43:59 (21828): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x0000012281E45C60, 8 bytes long.
Data: < " > 00 00 20 82 22 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000012281E46D20, 1080 bytes long.
Data: < v > D4 76 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
16:38:30 (21068): wrapper (7.9.26016): starting
16:38:30 (21068): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x000002481AC358C0, 8 bytes long.
Data: < H > 00 00 FD 1A 48 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000002481AC36BB0, 1080 bytes long.
Data: <d > 64 12 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:50:50 (15584): wrapper (7.9.26016): starting
16:50:50 (15584): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x0000023463E47410, 8 bytes long.
Data: < Hd4 > 00 00 48 64 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000023463E47D50, 1080 bytes long.
Data: < ] > B0 5D 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
16:56:21 (28620): wrapper (7.9.26016): starting
16:56:21 (28620): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x000001B7D2165CB0, 8 bytes long.
Data: < X > 00 00 58 D2 B7 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001B7D2166D20, 1080 bytes long.
Data: < - > 8C 2D 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
17:10:02 (12164): wrapper (7.9.26016): starting
17:10:02 (12164): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x0000025707495F00, 8 bytes long.
Data: < E W > 00 00 45 07 57 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000025707496CF0, 1080 bytes long.
Data: <lO > 6C 4F 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
17:41:11 (30552): wrapper (7.9.26016): starting
17:41:11 (30552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x0000023C8D6B6030, 8 bytes long.
Data: < < > 00 00 B5 8D 3C 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000023C8D6B6C90, 1080 bytes long.
Data: < l > F0 6C 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
19:28:10 (17948): wrapper (7.9.26016): starting
19:28:10 (17948): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1795} normal block at 0x000001CDC15362F0, 8 bytes long.
Data: < L > 00 00 4C C1 CD 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001CDC1536D20, 1080 bytes long.
Data: < l > F8 6C 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
12:20:58 (23732): wrapper (7.9.26016): starting
12:20:58 (23732): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\7\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
self.load_checkpoint()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
self.worker.simulation.loadState(ckptfile)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
self.context.setState(mm.XmlSerializer.deserialize(xml))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
self._exit("Error when creating replica.")
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
self.update_state_of_replica(repl)
File "C:\ProgramData\BOINC\slots\7\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\7\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'
12:21:42 (23732): C:/Windows/system32/cmd.exe exited; CPU time 29.125000
12:21:42 (23732): app exit status: 0x16
12:21:42 (23732): 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: 668142 bytes.
Dumping objects ->
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{1861} normal block at 0x0000024BF8B34420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1850} normal block at 0x0000024BF8B34260, 48 bytes long.
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Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1808} normal block at 0x0000024BF8B1F410, 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) : {1795} normal block at 0x0000024BF8B35FB0, 8 bytes long.
Data: < K > 00 00 FD F8 4B 02 00 00
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Data: <0l K > 30 6C B3 F8 4B 02 00 00 00 00 00 00 00 00 00 00
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Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
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Data: < K > A8 08 B2 F8 4B 02 00 00 00 00 00 00 00 00 00 00
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Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000024BF8B35970, 16 bytes long.
Data: < K > 80 08 B2 F8 4B 02 00 00 00 00 00 00 00 00 00 00
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Data: <X K > 58 08 B2 F8 4B 02 00 00 00 00 00 00 00 00 00 00
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Data: <0 K > 30 08 B2 F8 4B 02 00 00 00 00 00 00 00 00 00 00
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Data: < K > 08 08 B2 F8 4B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024BF8B366E0, 16 bytes long.
Data: < K > E0 07 B2 F8 4B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024BF8B36230, 16 bytes long.
Data: < K > B8 07 B2 F8 4B 02 00 00 00 00 00 00 00 00 00 00
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Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000024BF8B35B00, 16 bytes long.
Data: < K > 90 07 B2 F8 4B 02 00 00 00 00 00 00 00 00 00 00
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Data: < [ K P K > 00 5B B3 F8 4B 02 00 00 50 05 B3 F8 4B 02 00 00
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Data: < > 80 EA C4 1A F6 7F 00 00 00 00 00 00 00 00 00 00
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Data: <@ > 40 E9 C4 1A F6 7F 00 00 00 00 00 00 00 00 00 00
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Data: < W > F8 57 C1 1A F6 7F 00 00 00 00 00 00 00 00 00 00
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Data: < W > D8 57 C1 1A F6 7F 00 00 00 00 00 00 00 00 00 00
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{69} normal block at 0x0000024BF8B2D9A0, 16 bytes long.
Data: < > E0 02 C1 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024BF8B2D450, 16 bytes long.
Data: < > 10 04 C1 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024BF8B2D8B0, 16 bytes long.
Data: <p > 70 04 C1 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024BF8B2E210, 16 bytes long.
Data: < > 18 C0 BF 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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