Task 38581256
| Name | PFKFB3_A33_A37_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND9175_0 |
| Workunit | 31545782 |
| Created | 12 Dec 2025, 10:41:08 UTC |
| Sent | 12 Dec 2025, 10:41:16 UTC |
| Report deadline | 17 Dec 2025, 10:41:16 UTC |
| Received | 13 Dec 2025, 6:26:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628087 |
| Run time | 16 hours 47 min 25 sec |
| CPU time | 9 hours 58 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,810.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 813.34 MB |
| Peak swap size | 13.04 GB |
| Peak disk usage | 4.23 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
19:24:33 (71752): wrapper (7.9.26016): starting
19:24:33 (71752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A37_0.pdb
QB_A33_A37_0.xml
QB_A33_A37_equil.pdb
QB_A33_A37.inpcrd
QB_A33_A37_input.yaml
QB_A33_A37_mdlambda.pdb
QB_A33_A37_min.pdb
QB_A33_A37_npt.pdb
QB_A33_A37.pdb
QB_A33_A37.prmtop
QB_A33_A37_sys.xml
QB_A33_A37_therm.pdb
run.bat
run.sh
19:24:40 (71752): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:24:40 (71752): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\slots\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835592} normal block at 0x00000221AB01F380, 8 bytes long.
Data: < Y ! > 00 00 59 AB 21 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834100} normal block at 0x00000221AD1C4CA0, 1080 bytes long.
Data: <tA p > 74 41 00 00 CD CD CD CD 70 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x00000221AB012320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:39:20 (17560): wrapper (7.9.26016): starting
19:39:20 (17560): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
»òÅú´¦ÀíÎļþ¡£
×ÓĿ¼»òÎļþ D:\BOINCproject\slots\1\tmp ÒѾ­´æÔÚ¡£
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850275} normal block at 0x000002B153B1FB60, 8 bytes long.
Data: < T > 00 00 0D 54 B1 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848783} normal block at 0x000002B155D25840, 1080 bytes long.
Data: < > E0 A7 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000002B153B107D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:55:39 (69920): wrapper (7.9.26016): starting
19:55:39 (69920): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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×ÓĿ¼»òÎļþ D:\BOINCproject\slots\1\tmp ÒѾ­´æÔÚ¡£
Running command pip subprocess to install build dependencies
Using pip 24.3.1 from D:\BOINCproject\slots\1\Lib\site-packages\pip (python 3.11)
Looking in indexes: https://pypi.tuna.tsinghua.edu.cn/simple
Collecting setuptools
Downloading https://pypi.tuna.tsinghua.edu.cn/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-py3-none-any.whl (1.2 MB)
---------------------------------------- 1.2/1.2 MB 6.7 MB/s eta 0:00:00
Collecting setuptools-scm>=8
Downloading https://pypi.tuna.tsinghua.edu.cn/packages/3d/ea/ac2bf868899d0d2e82ef72d350d97a846110c709bacf2d968431576ca915/setuptools_scm-9.2.2-py3-none-any.whl (62 kB)
Collecting packaging>=20 (from setuptools-scm>=8)
Downloading https://pypi.tuna.tsinghua.edu.cn/packages/20/12/38679034af332785aac8774540895e234f4d07f7545804097de4b666afd8/packaging-25.0-py3-none-any.whl (66 kB)
Installing collected packages: setuptools, packaging, setuptools-scm
Creating D:\BOINCproject\slots\1\pip-build-env-l5mgd1dp\overlay\Scripts
Successfully installed packaging-25.0 setuptools-80.9.0 setuptools-scm-9.2.2
Running command Getting requirements to build wheel
D:\BOINCproject\slots\1\pip-build-env-l5mgd1dp\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:\BOINCproject\slots\1\pip-build-env-l5mgd1dp\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:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm.egg-info
writing D:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm.egg-info\PKG-INFO
writing dependency_links to D:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm.egg-info\dependency_links.txt
writing entry points to D:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm.egg-info\entry_points.txt
writing requirements to D:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm.egg-info\requires.txt
writing top-level names to D:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm.egg-info\top_level.txt
writing manifest file 'D:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm.egg-info\SOURCES.txt'
listing git files failed - pretending there aren't any
reading manifest file 'D:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm.egg-info\SOURCES.txt'
reading manifest template 'MANIFEST.in'
adding license file 'LICENSE'
writing manifest file 'D:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm.egg-info\SOURCES.txt'
creating 'D:\BOINCproject\slots\1\pip-modern-metadata-xz69zscn\atom_openmm-8.4.0.dist-info'
Running command Building wheel for atom-openmm (pyproject.toml)
D:\BOINCproject\slots\1\pip-build-env-l5mgd1dp\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:\BOINCproject\slots\1\pip-wheel-bmmgc1he\.tmp-nndv03yj\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:\BOINCproject\slots\1\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.
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
13:25:58 (69920): C:/Windows/system32/cmd.exe exited; CPU time 35936.406250
13:25:58 (69920): 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: 1563814879 bytes.
Dumping objects ->
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Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850352} normal block at 0x000002DD33C17F70, 32 bytes long.
Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850341} normal block at 0x000002DD33C17E50, 32 bytes long.
Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A
{3850330} normal block at 0x000002DD33C16EF0, 32 bytes long.
Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850319} normal block at 0x000002DD33C177F0, 32 bytes long.
Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70
{3850288} normal block at 0x000002DD31BB5B00, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
..\api\boinc_api.cpp(309) : {3850275} normal block at 0x000002DD31BAE980, 8 bytes long.
Data: < 1 > 00 00 B8 31 DD 02 00 00
{3848784} normal block at 0x000002DD31BAEC00, 8 bytes long.
Data: < 1 > 10 E6 B9 31 DD 02 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000002DD31BA1A60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{272} normal block at 0x000002DD31BB7CA0, 16 bytes long.
Data: < 1 > 08 85 BB 31 DD 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002DD31BB0E70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x000002DD31BB7D40, 16 bytes long.
Data: < 1 > E0 84 BB 31 DD 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002DD31BB84E0, 992 bytes long.
Data: <@} 1 p 1 > 40 7D BB 31 DD 02 00 00 70 0E BB 31 DD 02 00 00
{105} normal block at 0x000002DD31BB1050, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x000002DD31BAF100, 16 bytes long.
Data: <p[ 1 > 70 5B BB 31 DD 02 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000002DD31BB5B70, 40 bytes long.
Data: < 1 P 1 > 00 F1 BA 31 DD 02 00 00 50 10 BB 31 DD 02 00 00
{80} normal block at 0x000002DD31BAEA70, 16 bytes long.
Data: < A > 80 EA FF 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000002DD31BAE8E0, 16 bytes long.
Data: <@ A > 40 E9 FF 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000002DD31BAEA20, 16 bytes long.
Data: < W A > F8 57 FC 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000002DD31BAF330, 16 bytes long.
Data: < W A > D8 57 FC 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002DD31BAF010, 16 bytes long.
Data: <P A > 50 04 FC 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002DD31BAF1F0, 16 bytes long.
Data: <0 A > 30 04 FC 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002DD31BAF470, 16 bytes long.
Data: < A > E0 02 FC 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002DD31BAE840, 16 bytes long.
Data: < A > 10 04 FC 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002DD31BAF560, 16 bytes long.
Data: <p A > 70 04 FC 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002DD31BAE9D0, 16 bytes long.
Data: < A > 18 C0 FA 41 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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