Task 38642946
| Name | BACE_A33_A22_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND4505_1 |
| Workunit | 31589439 |
| Created | 7 May 2026, 9:02:08 UTC |
| Sent | 7 May 2026, 9:02:08 UTC |
| Report deadline | 12 May 2026, 9:02:08 UTC |
| Received | 7 May 2026, 13:35:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652458 |
| Run time | 4 hours 26 min 5 sec |
| CPU time | 3 hours 51 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,187.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 625.23 MB |
| Peak swap size | 6.79 GB |
| Peak disk usage | 2.98 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:07:25 (44176): wrapper (7.9.26016): starting
10:07:25 (44176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A22_0.pdb
QB_A33_A22_0.xml
QB_A33_A22.inpcrd
QB_A33_A22_input.yaml
QB_A33_A22.pdb
QB_A33_A22.prmtop
QB_A33_A22_sys.xml
run.bat
run.sh
10:07:26 (44176): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:07:26 (44176): 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\11\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\11\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 8.0 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\11\pip-build-env-r7plus8_\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\11\pip-build-env-r7plus8_\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\11\pip-build-env-r7plus8_\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\11\pip-build-env-r7plus8_\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\11\pip-modern-metadata-o_zghdlr\atom_openmm.egg-info
writing C:\ProgramData\BOINC\slots\11\pip-modern-metadata-o_zghdlr\atom_openmm.egg-info\PKG-INFO
writing dependency_links to C:\ProgramData\BOINC\slots\11\pip-modern-metadata-o_zghdlr\atom_openmm.egg-info\dependency_links.txt
writing entry points to C:\ProgramData\BOINC\slots\11\pip-modern-metadata-o_zghdlr\atom_openmm.egg-info\entry_points.txt
writing requirements to C:\ProgramData\BOINC\slots\11\pip-modern-metadata-o_zghdlr\atom_openmm.egg-info\requires.txt
writing top-level names to C:\ProgramData\BOINC\slots\11\pip-modern-metadata-o_zghdlr\atom_openmm.egg-info\top_level.txt
writing manifest file 'C:\ProgramData\BOINC\slots\11\pip-modern-metadata-o_zghdlr\atom_openmm.egg-info\SOURCES.txt'
C:\ProgramData\BOINC\slots\11\pip-build-env-r7plus8_\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\11\pip-modern-metadata-o_zghdlr\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'C:\ProgramData\BOINC\slots\11\pip-modern-metadata-o_zghdlr\atom_openmm.egg-info\SOURCES.txt'
creating 'C:\ProgramData\BOINC\slots\11\pip-modern-metadata-o_zghdlr\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
C:\ProgramData\BOINC\slots\11\pip-build-env-r7plus8_\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\11\pip-build-env-r7plus8_\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\\11\\pip-wheel-beoe64cu\\.tmp-n1jewm3d\\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\11\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.
bzip2: Compressed file ends unexpectedly;
perhaps it is corrupted? *Possible* reason follows.
bzip2: No error
Input file = (stdin), output file = (stdout)
It is possible that the compressed file(s) have become corrupted.
You can use the -tvv option to test integrity of such files.
You can use the `bzip2recover' program to attempt to recover
data from undamaged sections of corrupted files.
tar: Child returned status 2
tar: Error is not recoverable: exiting now
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:34:02 (44176): C:/Windows/system32/cmd.exe exited; CPU time 13896.687500
14:34:02 (44176): called boinc_finish(0)
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: 324560351 bytes.
Dumping objects ->
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{3835168} normal block at 0x000001C87A3B6DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835157} normal block at 0x000001C87A3B6D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835146} normal block at 0x000001C87A3B7330, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
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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) : {3835102} normal block at 0x000001C87A3ADE20, 8 bytes long.
Data: < õ{È > 00 00 F5 7B C8 01 00 00
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Data: <¸ ;zÈ > B8 99 3B 7A C8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C87A3B9180, 16 bytes long.
Data: < ;zÈ > 90 99 3B 7A C8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C87A3B9310, 16 bytes long.
Data: <°o;zÈ > B0 6F 3B 7A C8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C87A3B6FB0, 40 bytes long.
Data: < “;zÈ P¡ |È > 10 93 3B 7A C8 01 00 00 50 A1 11 7C C8 01 00 00
{258} normal block at 0x000001C87A3B92C0, 16 bytes long.
Data: <p ;zÈ > 70 99 3B 7A C8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C87A3B97C0, 16 bytes long.
Data: <H ;zÈ > 48 99 3B 7A C8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C87A3B4B90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001C87A3B8A50, 16 bytes long.
Data: < ;zÈ > 20 99 3B 7A C8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C87A3B9920, 992 bytes long.
Data: <PŠ;zÈ K;zÈ > 50 8A 3B 7A C8 01 00 00 90 4B 3B 7A C8 01 00 00
{90} normal block at 0x000001C87A3B4E90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001C87A3AE7D0, 16 bytes long.
Data: <`n;zÈ > 60 6E 3B 7A C8 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001C87A3B6E60, 40 bytes long.
Data: <Ðç:zÈ N;zÈ > D0 E7 3A 7A C8 01 00 00 90 4E 3B 7A C8 01 00 00
{67} normal block at 0x000001C87A3ADEC0, 16 bytes long.
Data: < êc ö > 80 EA 63 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C87A3AE5A0, 16 bytes long.
Data: <@éc ö > 40 E9 63 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C87A3AE550, 16 bytes long.
Data: <øW` ö > F8 57 60 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C87A3ADCE0, 16 bytes long.
Data: <ØW` ö > D8 57 60 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C87A3AE500, 16 bytes long.
Data: <P ` ö > 50 04 60 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C87A3AE5F0, 16 bytes long.
Data: <0 ` ö > 30 04 60 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C87A3AE640, 16 bytes long.
Data: <à ` ö > E0 02 60 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C87A3AE460, 16 bytes long.
Data: < ` ö > 10 04 60 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C87A3AE0A0, 16 bytes long.
Data: <p ` ö > 70 04 60 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C87A3AE050, 16 bytes long.
Data: < À^ ö > 18 C0 5E 8F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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