Task 38580218
| Name | JNK1_A20_A01_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1-0-5-RND9781_7 |
| Workunit | 31545032 |
| Created | 11 Dec 2025, 14:13:02 UTC |
| Sent | 11 Dec 2025, 14:13:05 UTC |
| Report deadline | 16 Dec 2025, 14:13:05 UTC |
| Received | 11 Dec 2025, 23:11:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 549691 |
| Run time | 40 sec |
| CPU time | 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,144.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 57.11 MB |
| Peak swap size | 44.56 MB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (87) - exit code 195 (0xc3)</message>
<stderr_txt>
10:35:48 (9828): wrapper (7.9.26016): starting
10:35:48 (9828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A01_0.pdb
QB_A20_A01_0.xml
QB_A20_A01_equil.pdb
QB_A20_A01.inpcrd
QB_A20_A01_input.yaml
QB_A20_A01_mdlambda.pdb
QB_A20_A01_min.pdb
QB_A20_A01_npt.pdb
QB_A20_A01_out_merged_nowater.pdb
QB_A20_A01.pdb
QB_A20_A01.prmtop
QB_A20_A01_sys.xml
QB_A20_A01_therm.pdb
run.bat
run.sh
13:32:45 (9828): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:32:45 (9828): 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 git version
git version 2.47.0.windows.1
Running command git clone --filter=blob:none https://github.com/Acellera/atm.git 'C:\ProgramData\BOINC\slots\0\pip-req-build-cv29h7pv'
Cloning into 'C:\ProgramData\BOINC\slots\0\pip-req-build-cv29h7pv'...
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Running command git rev-parse HEAD
fb3bd66350c574830c3fc01598222448ed865c00
Running command git rev-parse HEAD
fb3bd66350c574830c3fc01598222448ed865c00
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/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\0\pip-build-env-kd1aztvt\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
running egg_info
creating acellera_atm.egg-info
writing acellera_atm.egg-info\PKG-INFO
writing dependency_links to acellera_atm.egg-info\dependency_links.txt
writing entry points to acellera_atm.egg-info\entry_points.txt
writing top-level names to acellera_atm.egg-info\top_level.txt
writing manifest file 'acellera_atm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
warning: no files found matching 'manifest.json' under directory 'atm\apps'
warning: manifest_maker: MANIFEST.in, line 3: 'prune' expects a single <dir_pattern>
adding license file 'LICENSE'
writing manifest file 'acellera_atm.egg-info\SOURCES.txt'
Running command Preparing metadata (pyproject.toml)
running dist_info
creating C:\ProgramData\BOINC\slots\0\pip-modern-metadata-6_65r8nb\acellera_atm.egg-info
writing C:\ProgramData\BOINC\slots\0\pip-modern-metadata-6_65r8nb\acellera_atm.egg-info\PKG-INFO
writing dependency_links to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-6_65r8nb\acellera_atm.egg-info\dependency_links.txt
writing entry points to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-6_65r8nb\acellera_atm.egg-info\entry_points.txt
writing top-level names to C:\ProgramData\BOINC\slots\0\pip-modern-metadata-6_65r8nb\acellera_atm.egg-info\top_level.txt
writing manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-6_65r8nb\acellera_atm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
warning: no files found matching 'manifest.json' under directory 'atm\apps'
warning: manifest_maker: MANIFEST.in, line 3: 'prune' expects a single <dir_pattern>
adding license file 'LICENSE'
writing manifest file 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-6_65r8nb\acellera_atm.egg-info\SOURCES.txt'
creating 'C:\ProgramData\BOINC\slots\0\pip-modern-metadata-6_65r8nb\acellera_atm-0.1.2.dev2+gfb3bd6635.dist-info'
Running command Building wheel for acellera-atm (pyproject.toml)
running bdist_wheel
running build
running build_py
creating build\lib\atm
copying atm\atomutils.py -> build\lib\atm
copying atm\atom_nnp_wrapper.py -> build\lib\atm
copying atm\ommreplica.py -> build\lib\atm
copying atm\ommsystem.py -> build\lib\atm
copying atm\rbfe_production.py -> build\lib\atm
copying atm\rbfe_structprep.py -> build\lib\atm
copying atm\utils.py -> build\lib\atm
copying atm\uwham.py -> build\lib\atm
copying atm\worker.py -> build\lib\atm
copying atm\__init__.py -> build\lib\atm
running egg_info
writing acellera_atm.egg-info\PKG-INFO
writing dependency_links to acellera_atm.egg-info\dependency_links.txt
writing entry points to acellera_atm.egg-info\entry_points.txt
writing top-level names to acellera_atm.egg-info\top_level.txt
reading manifest template 'MANIFEST.in'
warning: no files found matching 'manifest.json' under directory 'atm\apps'
warning: manifest_maker: MANIFEST.in, line 3: 'prune' expects a single <dir_pattern>
adding license file 'LICENSE'
writing manifest file 'acellera_atm.egg-info\SOURCES.txt'
copying atm\logging.ini -> build\lib\atm
installing to build\bdist.win-amd64\wheel
running install
running install_lib
creating build\bdist.win-amd64\wheel
creating build\bdist.win-amd64\wheel\atm
copying build\lib\atm\atomutils.py -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\atom_nnp_wrapper.py -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\logging.ini -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\ommreplica.py -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\ommsystem.py -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\rbfe_production.py -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\rbfe_structprep.py -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\utils.py -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\uwham.py -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\worker.py -> build\bdist.win-amd64\wheel\.\atm
copying build\lib\atm\__init__.py -> build\bdist.win-amd64\wheel\.\atm
running install_egg_info
Copying acellera_atm.egg-info to build\bdist.win-amd64\wheel\.\acellera_atm-0.1.2.dev2+gfb3bd6635-py3.11.egg-info
running install_scripts
creating build\bdist.win-amd64\wheel\acellera_atm-0.1.2.dev2+gfb3bd6635.dist-info\WHEEL
creating 'C:\ProgramData\BOINC\slots\0\pip-wheel-dn8uyok7\.tmp-w_mxpj5z\acellera_atm-0.1.2.dev2+gfb3bd6635-py3-none-any.whl' and adding 'build\bdist.win-amd64\wheel' to it
adding 'acellera_atm-0.1.2.dev2+gfb3bd6635.dist-info/licenses/LICENSE'
adding 'atm/__init__.py'
adding 'atm/atom_nnp_wrapper.py'
adding 'atm/atomutils.py'
adding 'atm/logging.ini'
adding 'atm/ommreplica.py'
adding 'atm/ommsystem.py'
adding 'atm/rbfe_production.py'
adding 'atm/rbfe_structprep.py'
adding 'atm/utils.py'
adding 'atm/uwham.py'
adding 'atm/worker.py'
adding 'acellera_atm-0.1.2.dev2+gfb3bd6635.dist-info/METADATA'
adding 'acellera_atm-0.1.2.dev2+gfb3bd6635.dist-info/WHEEL'
adding 'acellera_atm-0.1.2.dev2+gfb3bd6635.dist-info/entry_points.txt'
adding 'acellera_atm-0.1.2.dev2+gfb3bd6635.dist-info/top_level.txt'
adding 'acellera_atm-0.1.2.dev2+gfb3bd6635.dist-info/RECORD'
removing build\bdist.win-amd64\wheel
WARNING: The scripts 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 4, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atm\rbfe_production.py", line 3, in <module>
from openmm.unit import kelvin, kilocalories_per_mole
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\__init__.py", line 24, in <module>
from openmm.openmm import *
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 1424, in <module>
import numpy
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\numpy\__init__.py", line 159, in <module>
from . import ma
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\numpy\ma\__init__.py", line 42, in <module>
from . import core
File "<frozen importlib._bootstrap>", line 1176, in _find_and_load
File "<frozen importlib._bootstrap>", line 1147, in _find_and_load_unlocked
File "<frozen importlib._bootstrap>", line 690, in _load_unlocked
File "<frozen importlib._bootstrap_external>", line 936, in exec_module
File "<frozen importlib._bootstrap_external>", line 1073, in get_code
File "<frozen importlib._bootstrap_external>", line 1131, in get_data
MemoryError
18:09:57 (9828): C:/Windows/system32/cmd.exe exited; CPU time 5.265625
18:09:57 (9828): app exit status: 0x16
18:09:57 (9828): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 427845011 bytes.
Dumping objects ->
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Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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{92} normal block at 0x000001F603201BB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001F6031FCCC0, 16 bytes long.
Data: <P8 ö > 50 38 20 03 F6 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F603203850, 40 bytes long.
Data: <ÀÌ ö ° ö > C0 CC 1F 03 F6 01 00 00 B0 1B 20 03 F6 01 00 00
{69} normal block at 0x000001F6031FD3A0, 16 bytes long.
Data: < ê Ãö > 80 EA 0F C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F6031FD300, 16 bytes long.
Data: <@é Ãö > 40 E9 0F C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F6031FC7C0, 16 bytes long.
Data: <øW Ãö > F8 57 0C C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F6031FD2B0, 16 bytes long.
Data: <ØW Ãö > D8 57 0C C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F6031FD620, 16 bytes long.
Data: <P Ãö > 50 04 0C C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F6031FCF90, 16 bytes long.
Data: <0 Ãö > 30 04 0C C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F6031FD260, 16 bytes long.
Data: <à Ãö > E0 02 0C C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F6031FCEF0, 16 bytes long.
Data: < Ãö > 10 04 0C C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F6031FCD10, 16 bytes long.
Data: <p Ãö > 70 04 0C C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F6031FD0D0, 16 bytes long.
Data: < À Ãö > 18 C0 0A C3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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