| Name | HIF2A_A41_A30_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND5726_0 |
| Workunit | 31546092 |
| Created | 12 Dec 2025, 10:52:44 UTC |
| Sent | 12 Dec 2025, 10:55:42 UTC |
| Report deadline | 17 Dec 2025, 10:55:42 UTC |
| Received | 12 Dec 2025, 15:37:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642296 |
| Run time | 3 hours 8 min 59 sec |
| CPU time | 3 hours 8 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,204.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.56 MB |
| Peak swap size | 8.02 GB |
| Peak disk usage | 2.93 GB |
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:57:35 (16512): wrapper (7.9.26016): starting
05:57:35 (16512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A30_0.pdb
QB_A41_A30_0.xml
QB_A41_A30_equil.pdb
QB_A41_A30.inpcrd
QB_A41_A30_input.yaml
QB_A41_A30_mdlambda.pdb
QB_A41_A30_min.pdb
QB_A41_A30_npt.pdb
QB_A41_A30.pdb
QB_A41_A30.prmtop
QB_A41_A30_sys.xml
QB_A41_A30_therm.pdb
run.bat
run.sh
05:57:37 (16512): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:57:37 (16512): 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 'F:\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 F:\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
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 F:\BOINC\slots\10\pip-build-env-7d7rdhhx\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
F:\BOINC\slots\10\pip-build-env-7d7rdhhx\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)
F:\BOINC\slots\10\pip-build-env-7d7rdhhx\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 F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm.egg-info
writing F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm.egg-info\PKG-INFO
writing dependency_links to F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm.egg-info\dependency_links.txt
writing entry points to F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm.egg-info\entry_points.txt
writing requirements to F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm.egg-info\requires.txt
writing top-level names to F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm.egg-info\top_level.txt
writing manifest file 'F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm.egg-info\SOURCES.txt'
creating 'F:\BOINC\slots\10\pip-modern-metadata-t8kanpa2\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
F:\BOINC\slots\10\pip-build-env-7d7rdhhx\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 'F:\BOINC\slots\10\pip-wheel-3fq29vb6\.tmp-ille4vsk\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 'F:\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) : {3835116} normal block at 0x00000285A011EE80, 8 bytes long.
Data: < > 00 00 81 A0 85 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000285A2DE8880, 1080 bytes long.
Data: < p > 18 70 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000285A01179D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:51:52 (12384): wrapper (7.9.26016): starting
07:51:52 (12384): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1462} normal block at 0x0000017926056FB0, 8 bytes long.
Data: < q&y > 00 00 71 26 79 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000179260566D0, 1080 bytes long.
Data: < > A4 87 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
08:02:06 (15144): wrapper (7.9.26016): starting
08:02:06 (15144): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1462} normal block at 0x0000018072177B40, 8 bytes long.
Data: < xr > 00 00 78 72 80 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000180721766D0, 1080 bytes long.
Data: < > A4 91 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
08:16:14 (37556): wrapper (7.9.26016): starting
08:16:14 (37556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1462} normal block at 0x0000020E1CAC71E0, 8 bytes long.
Data: < > 00 00 FC 1C 0E 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000020E1CAC66D0, 1080 bytes long.
Data: <D? > 44 3F 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
Object dump complete.
10:18:49 (23384): wrapper (7.9.26016): starting
10:18:49 (23384): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:20:23 (23384): C:/Windows/system32/cmd.exe exited; CPU time 39.421875
10:20:23 (23384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 2238819 bytes.
Dumping objects ->
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{1517} normal block at 0x0000021315DA3AE0, 32 bytes long.
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Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000021315DA7690, 8 bytes long.
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Data: < } > 88 7D DA 15 13 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021315DA7190, 16 bytes long.
Data: <`} > 60 7D DA 15 13 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021315DA6D30, 16 bytes long.
Data: <P > 50 8E D8 15 13 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021315D88E50, 40 bytes long.
Data: <0m P > 30 6D DA 15 13 02 00 00 50 85 DA 15 13 02 00 00
{261} normal block at 0x0000021315DA7A50, 16 bytes long.
Data: <@} > 40 7D DA 15 13 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021315DA7A00, 16 bytes long.
Data: < } > 18 7D DA 15 13 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021315DA3840, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000021315DA7780, 16 bytes long.
Data: < | > F0 7C DA 15 13 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021315DA7CF0, 992 bytes long.
Data: < w @8 > 80 77 DA 15 13 02 00 00 40 38 DA 15 13 02 00 00
{93} normal block at 0x0000021315DA3720, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000021315D9C230, 16 bytes long.
Data: <` > 60 FF D8 15 13 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000021315D8FF60, 40 bytes long.
Data: <0 7 > 30 C2 D9 15 13 02 00 00 20 37 DA 15 13 02 00 00
{70} normal block at 0x0000021315D9D090, 16 bytes long.
Data: < u > 80 EA D5 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021315D9C8C0, 16 bytes long.
Data: <@ u > 40 E9 D5 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021315D9C6E0, 16 bytes long.
Data: < W u > F8 57 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021315D9C500, 16 bytes long.
Data: < W u > D8 57 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021315D9D040, 16 bytes long.
Data: <P u > 50 04 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021315D9C690, 16 bytes long.
Data: <0 u > 30 04 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021315D9CD20, 16 bytes long.
Data: < u > E0 02 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021315D9CC80, 16 bytes long.
Data: < u > 10 04 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021315D9CEB0, 16 bytes long.
Data: <p u > 70 04 D2 75 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021315D9C820, 16 bytes long.
Data: < u > 18 C0 D0 75 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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