Task 38645181
| Name | p38_3_A24_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND0908_1 |
| Workunit | 31590072 |
| Created | 14 May 2026, 3:19:02 UTC |
| Sent | 14 May 2026, 3:19:06 UTC |
| Report deadline | 19 May 2026, 3:19:06 UTC |
| Received | 14 May 2026, 3:32:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 194 (0x000000C2) EXIT_ABORTED_BY_CLIENT |
| Computer ID | 652628 |
| Run time | 6 min 27 sec |
| CPU time | 4 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,471.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 616.84 MB |
| Peak swap size | 6.62 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Process still present 5 min after writing finish file; aborting</message>
<stderr_txt>
19:22:23 (19772): wrapper (7.9.26016): starting
19:22:23 (19772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
19:22:24 (19772): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:22:24 (19772): 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\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Running command pip subprocess to install build dependencies
Using pip 24.3.1 from C:\ProgramData\BOINC\slots\0\Lib\site-packages\pip (python 3.11)
Collecting setuptools
Obtaining dependency information for setuptools from https://files.pythonhosted.org/packages/9d/76/f789f7a86709c6b087c5a2f52f911838cad707cc613162401badc665acfe/setuptools-82.0.1-py3-none-any.whl.metadata
Downloading setuptools-82.0.1-py3-none-any.whl.metadata (6.5 kB)
Collecting setuptools-scm>=8
Obtaining dependency information for setuptools-scm>=8 from https://files.pythonhosted.org/packages/5c/e1/342c4434df56aa537f6ce7647eefee521d96fbb828b08acd709865767652/setuptools_scm-10.0.5-py3-none-any.whl.metadata
Downloading setuptools_scm-10.0.5-py3-none-any.whl.metadata (6.5 kB)
Collecting vcs-versioning>=1.0.0.dev0 (from setuptools-scm>=8)
Obtaining dependency information for vcs-versioning>=1.0.0.dev0 from https://files.pythonhosted.org/packages/e6/60/73603fbcdbe5e803855bcce4414f94eaeed449083bd8183e67161af78188/vcs_versioning-1.1.1-py3-none-any.whl.metadata
Downloading vcs_versioning-1.1.1-py3-none-any.whl.metadata (1.6 kB)
Collecting packaging>=20 (from setuptools-scm>=8)
Obtaining dependency information for packaging>=20 from https://files.pythonhosted.org/packages/df/b2/87e62e8c3e2f4b32e5fe99e0b86d576da1312593b39f47d8ceef365e95ed/packaging-26.2-py3-none-any.whl.metadata
Downloading packaging-26.2-py3-none-any.whl.metadata (3.5 kB)
Downloading setuptools-82.0.1-py3-none-any.whl (1.0 MB)
---------------------------------------- 1.0/1.0 MB 11.8 MB/s eta 0:00:00
Downloading setuptools_scm-10.0.5-py3-none-any.whl (21 kB)
Downloading packaging-26.2-py3-none-any.whl (100 kB)
Downloading vcs_versioning-1.1.1-py3-none-any.whl (79 kB)
Installing collected packages: setuptools, packaging, vcs-versioning, setuptools-scm
Creating C:\ProgramData\BOINC\slots\0\pip-build-env-q_ks8emz\overlay\Scripts
Successfully installed packaging-26.2 setuptools-82.0.1 setuptools-scm-10.0.5 vcs-versioning-1.1.1
Running command Getting requirements to build wheel
C:\ProgramData\BOINC\slots\0\pip-build-env-q_ks8emz\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:151: UserWarning: version of None already set
warnings.warn(f"version of {self.dist_name} already set")
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
C:\ProgramData\BOINC\slots\0\pip-build-env-q_ks8emz\overlay\Lib\site-packages\vcs_versioning\overrides.py:609: UserWarning: No GlobalOverrides context is active. Auto-creating one with SETUPTOOLS_SCM prefix for backwards compatibility. Consider using 'with GlobalOverrides.from_env("YOUR_TOOL"):' explicitly.
return get_active_overrides().subprocess_timeout
listing git files failed - pretending there aren't any
reading manifest file 'atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'atom_openmm.egg-info\SOURCES.txt'
Running command Preparing metadata (pyproject.toml)
C:\ProgramData\BOINC\slots\0\pip-build-env-q_ks8emz\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:151: UserWarning: version of None already set
warnings.warn(f"version of {self.dist_name} already set")
running dist_info
creating C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm.egg-info
writing C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm.egg-info\PKG-INFO
writing dependency_links to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm.egg-info\dependency_links.txt
writing entry points to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm.egg-info\entry_points.txt
writing requirements to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm.egg-info\requires.txt
writing top-level names to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm.egg-info\top_level.txt
writing manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm.egg-info\SOURCES.txt'
C:\ProgramData\BOINC\slots\0\pip-build-env-q_ks8emz\overlay\Lib\site-packages\vcs_versioning\overrides.py:609: UserWarning: No GlobalOverrides context is active. Auto-creating one with SETUPTOOLS_SCM prefix for backwards compatibility. Consider using 'with GlobalOverrides.from_env("YOUR_TOOL"):' explicitly.
return get_active_overrides().subprocess_timeout
listing git files failed - pretending there aren't any
reading manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm.egg-info\SOURCES.txt'
creating 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-p3puggqr\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
C:\ProgramData\BOINC\slots\0\pip-build-env-q_ks8emz\overlay\Lib\site-packages\setuptools_scm\_integration\version_inference.py:151: UserWarning: version of None already set
warnings.warn(f"version of {self.dist_name} already set")
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
C:\ProgramData\BOINC\slots\0\pip-build-env-q_ks8emz\overlay\Lib\site-packages\vcs_versioning\overrides.py:609: UserWarning: No GlobalOverrides context is active. Auto-creating one with SETUPTOOLS_SCM prefix for backwards compatibility. Consider using 'with GlobalOverrides.from_env("YOUR_TOOL"):' explicitly.
return get_active_overrides().subprocess_timeout
listing git files failed - pretending there aren't any
reading manifest file 'atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'atom_openmm.egg-info\SOURCES.txt'
copying atom_openmm\utils\logging.conf -> build\lib\atom_openmm\utils
installing to build\bdist.win-amd64\wheel
running install
running install_lib
creating build\bdist.win-amd64\wheel
creating build\bdist.win-amd64\wheel\atom_openmm
copying build\lib\atom_openmm\abfe_explicit.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\abfe_production.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\abfe_structprep.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\async_re.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\gibbs_sampling.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\local_openmm_transport.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\make_atm_system_from_amber.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\make_atm_system_from_pdb.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\make_atm_system_from_rcpt_lig.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\ommreplica.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\ommsystem.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\ommworker.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\openmm_async_re.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\rbfe_explicit.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\rbfe_production.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\rbfe_structprep.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\temperatureRE_explicit.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\transport.py -> build\bdist.win-amd64\wheel\.\atom_openmm
creating build\bdist.win-amd64\wheel\atom_openmm\utils
copying build\lib\atom_openmm\utils\AtomUtils.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\config.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\logging.conf -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\singal_guard.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\timer.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\utils\__init__.py -> build\bdist.win-amd64\wheel\.\atom_openmm\utils
copying build\lib\atom_openmm\uwham.py -> build\bdist.win-amd64\wheel\.\atom_openmm
copying build\lib\atom_openmm\__init__.py -> build\bdist.win-amd64\wheel\.\atom_openmm
running install_egg_info
Copying atom_openmm.egg-info to build\bdist.win-amd64\wheel\.\atom_openmm-8.4.0-py3.11.egg-info
running install_scripts
creating build\bdist.win-amd64\wheel\atom_openmm-8.4.0.dist-info\WHEEL
creating 'C:\\ProgramData\\BOINC\\slots\\0\\pip-wheel-ttsbvti6\\.tmp-ke4rq593\\atom_openmm-8.4.0-py3-none-any.whl' and adding 'build\\bdist.win-amd64\\wheel' to it
adding 'atom_openmm/__init__.py'
adding 'atom_openmm/abfe_explicit.py'
adding 'atom_openmm/abfe_production.py'
adding 'atom_openmm/abfe_structprep.py'
adding 'atom_openmm/async_re.py'
adding 'atom_openmm/gibbs_sampling.py'
adding 'atom_openmm/local_openmm_transport.py'
adding 'atom_openmm/make_atm_system_from_amber.py'
adding 'atom_openmm/make_atm_system_from_pdb.py'
adding 'atom_openmm/make_atm_system_from_rcpt_lig.py'
adding 'atom_openmm/ommreplica.py'
adding 'atom_openmm/ommsystem.py'
adding 'atom_openmm/ommworker.py'
adding 'atom_openmm/openmm_async_re.py'
adding 'atom_openmm/rbfe_explicit.py'
adding 'atom_openmm/rbfe_production.py'
adding 'atom_openmm/rbfe_structprep.py'
adding 'atom_openmm/temperatureRE_explicit.py'
adding 'atom_openmm/transport.py'
adding 'atom_openmm/uwham.py'
adding 'atom_openmm/utils/AtomUtils.py'
adding 'atom_openmm/utils/__init__.py'
adding 'atom_openmm/utils/config.py'
adding 'atom_openmm/utils/logging.conf'
adding 'atom_openmm/utils/singal_guard.py'
adding 'atom_openmm/utils/timer.py'
adding 'atom_openmm-8.4.0.dist-info/licenses/LICENSE'
adding 'atom_openmm-8.4.0.dist-info/METADATA'
adding 'atom_openmm-8.4.0.dist-info/WHEEL'
adding 'atom_openmm-8.4.0.dist-info/entry_points.txt'
adding 'atom_openmm-8.4.0.dist-info/top_level.txt'
adding 'atom_openmm-8.4.0.dist-info/RECORD'
removing build\bdist.win-amd64\wheel
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 10, in rbfe_production
from atom_openmm.openmm_async_re import openmm_job_RBFE
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 11, in <module>
from openmm.app import *
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\__init__.py", line 17, in <module>
from .xtcfile import XTCFile
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\xtcfile.py", line 6, in <module>
from openmm.app.internal.xtc_utils import (
ImportError: DLL load failed while importing xtc_utils: An Application Control policy has blocked this file.
19:23:11 (19772): C:/Windows/system32/cmd.exe exited; CPU time 4.140625
19:23:11 (19772): app exit status: 0x16
19:23:11 (19772): 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: 958543 bytes.
Dumping objects ->
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Data: < ¡ > 90 A1 0C 99 0D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020D990C9980, 16 bytes long.
Data: <h¡ > 68 A1 0C 99 0D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020D990C9C50, 16 bytes long.
Data: <@¡ > 40 A1 0C 99 0D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020D990C9B60, 16 bytes long.
Data: <@1 > 40 31 0C 99 0D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020D990C3140, 40 bytes long.
Data: <`› ÝÄš > 60 9B 0C 99 0D 02 00 00 20 DD C4 9A 0D 02 00 00
{262} normal block at 0x0000020D990C9A70, 16 bytes long.
Data: < ¡ > 20 A1 0C 99 0D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020D990C9A20, 16 bytes long.
Data: <ø  > F8 A0 0C 99 0D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020D990C5600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000020D990C97A0, 16 bytes long.
Data: <Р > D0 A0 0C 99 0D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020D990CA0D0, 992 bytes long.
Data: < — V > A0 97 0C 99 0D 02 00 00 00 56 0C 99 0D 02 00 00
{94} normal block at 0x0000020D990C4820, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000020D990BE040, 16 bytes long.
Data: < 3 > 00 33 0C 99 0D 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000020D990C3300, 40 bytes long.
Data: <@à H > 40 E0 0B 99 0D 02 00 00 20 48 0C 99 0D 02 00 00
{71} normal block at 0x0000020D990BDD20, 16 bytes long.
Data: < êïÍ÷ > 80 EA EF CD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020D990BE860, 16 bytes long.
Data: <@éïÍ÷ > 40 E9 EF CD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020D990BE6D0, 16 bytes long.
Data: <øWìÍ÷ > F8 57 EC CD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020D990BE7C0, 16 bytes long.
Data: <ØWìÍ÷ > D8 57 EC CD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020D990BE360, 16 bytes long.
Data: <P ìÍ÷ > 50 04 EC CD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020D990BDBE0, 16 bytes long.
Data: <0 ìÍ÷ > 30 04 EC CD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020D990BDB40, 16 bytes long.
Data: <à ìÍ÷ > E0 02 EC CD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020D990BDE60, 16 bytes long.
Data: < ìÍ÷ > 10 04 EC CD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020D990BDFF0, 16 bytes long.
Data: <p ìÍ÷ > 70 04 EC CD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020D990BE8B0, 16 bytes long.
Data: < ÀêÍ÷ > 18 C0 EA CD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:26:13 (34744): wrapper (7.9.26016): starting
19:26:13 (34744): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x00000217AE2850C0, 8 bytes long.
Data: < h > 00 00 68 AE 17 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000217AE286270, 1080 bytes long.
Data: < H > A0 0B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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