| Name | TYK2_A03_A04_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND7146_1 |
| Workunit | 31552115 |
| Created | 24 Mar 2026, 11:06:13 UTC |
| Sent | 24 Mar 2026, 11:06:17 UTC |
| Report deadline | 29 Mar 2026, 11:06:17 UTC |
| Received | 25 Mar 2026, 0:03:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640958 |
| Run time | 1 min 16 sec |
| CPU time | 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,912.25 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 52.88 MB |
| Peak swap size | 36.82 MB |
| Peak disk usage | 2.78 GB |
<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>
20:00:57 (20148): wrapper (7.9.26016): starting
20:00:57 (20148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
20:00:58 (20148): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:00:58 (20148): 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 'D:\ProgramData\BOINC\slots\5\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 D:\ProgramData\BOINC\slots\5\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
Using cached 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/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/b7/b9/c538f279a4e237a006a2c98387d081e9eb060d203d8ed34467cc0f0b9b53/packaging-26.0-py3-none-any.whl.metadata
Downloading packaging-26.0-py3-none-any.whl.metadata (3.3 kB)
Using cached setuptools-82.0.1-py3-none-any.whl (1.0 MB)
Downloading setuptools_scm-9.2.2-py3-none-any.whl (62 kB)
Downloading packaging-26.0-py3-none-any.whl (74 kB)
Installing collected packages: setuptools, packaging, setuptools-scm
Creating D:\ProgramData\BOINC\slots\5\pip-build-env-dfjw0ni1\overlay\Scripts
Successfully installed packaging-26.0 setuptools-82.0.1 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
D:\ProgramData\BOINC\slots\5\pip-build-env-dfjw0ni1\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)
D:\ProgramData\BOINC\slots\5\pip-build-env-dfjw0ni1\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 D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm.egg-info
writing D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm.egg-info\PKG-INFO
writing dependency_links to D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm.egg-info\dependency_links.txt
writing entry points to D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm.egg-info\entry_points.txt
writing requirements to D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm.egg-info\requires.txt
writing top-level names to D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm.egg-info\top_level.txt
writing manifest file 'D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm.egg-info\SOURCES.txt'
creating 'D:\ProgramData\BOINC\slots\5\pip-modern-metadata-fuzno5sd\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
D:\ProgramData\BOINC\slots\5\pip-build-env-dfjw0ni1\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 'D:\\ProgramData\\BOINC\\slots\\5\\pip-wheel-mi0op6bd\\.tmp-7od69uzm\\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 'D:\ProgramData\BOINC\slots\5\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 "D:\ProgramData\BOINC\slots\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 10, in rbfe_production
from atom_openmm.openmm_async_re import openmm_job_RBFE
File "D:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\openmm_async_re.py", line 10, in <module>
import openmm as mm
File "D:\ProgramData\BOINC\slots\5\Lib\site-packages\openmm\__init__.py", line 24, in <module>
from openmm.openmm import *
File "D:\ProgramData\BOINC\slots\5\Lib\site-packages\openmm\openmm.py", line 10, in <module>
from . import _openmm
ImportError: DLL load failed while importing _openmm: The specified module could not be found.
20:01:16 (20148): C:/Windows/system32/cmd.exe exited; CPU time 3.890625
20:01:16 (20148): app exit status: 0x16
20:01:16 (20148): 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: 687597 bytes.
Dumping objects ->
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Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002836DD0EB30, 16 bytes long.
Data: <0?Ñmƒ > 30 3F D1 6D 83 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002836DD13F30, 40 bytes long.
Data: <0ëÐmƒ ÐRÑmƒ > 30 EB D0 6D 83 02 00 00 D0 52 D1 6D 83 02 00 00
{70} normal block at 0x000002836DD0EAE0, 16 bytes long.
Data: < êÚLö > 80 EA DA 4C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002836DD0EA40, 16 bytes long.
Data: <@éÚLö > 40 E9 DA 4C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002836DD0E540, 16 bytes long.
Data: <øW×Lö > F8 57 D7 4C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002836DD0F1C0, 16 bytes long.
Data: <ØW×Lö > D8 57 D7 4C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002836DD0E720, 16 bytes long.
Data: <P ×Lö > 50 04 D7 4C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002836DD0F030, 16 bytes long.
Data: <0 ×Lö > 30 04 D7 4C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002836DD0E680, 16 bytes long.
Data: <à ×Lö > E0 02 D7 4C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002836DD0E4F0, 16 bytes long.
Data: < ×Lö > 10 04 D7 4C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002836DD0E9A0, 16 bytes long.
Data: <p ×Lö > 70 04 D7 4C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002836DD0ECC0, 16 bytes long.
Data: < ÀÕLö > 18 C0 D5 4C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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