Task 38644447
| Name | shp2_A14_A09_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9658_9 |
| Workunit | 31589668 |
| Created | 8 May 2026, 16:54:56 UTC |
| Sent | 8 May 2026, 16:55:00 UTC |
| Report deadline | 13 May 2026, 16:55:00 UTC |
| Received | 8 May 2026, 18:33:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 104523 |
| Run time | 1 hours 35 min 56 sec |
| CPU time | 1 hours 35 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,379.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 853.80 MB |
| Peak swap size | 7.06 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
18:57:10 (16192): wrapper (7.9.26016): starting
18:57:10 (16192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
18:57:12 (16192): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:57:12 (16192): 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\2\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: 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\2\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.
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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
20:31:23 (16192): C:/Windows/system32/cmd.exe exited; CPU time 5701.625000
20:31:23 (16192): app exit status: 0x16
20:31:23 (16192): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 bytes in 8 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: 93943345 bytes.
Dumping objects ->
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{3835312} normal block at 0x000002740BD3BD20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835256} normal block at 0x000002740BD0D6B0, 8 bytes long.
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{285} normal block at 0x000002740BD179C0, 16 bytes long.
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{284} normal block at 0x000002740BD18410, 16 bytes long.
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Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000002740BD17510, 16 bytes long.
Data: <P Ð t > 50 07 D0 0B 74 02 00 00 00 00 00 00 00 00 00 00
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{98} normal block at 0x000002740BD10130, 32 bytes long.
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{71} normal block at 0x000002740BD0E150, 16 bytes long.
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{69} normal block at 0x000002740BD0D930, 16 bytes long.
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{68} normal block at 0x000002740BD0E0B0, 16 bytes long.
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{67} normal block at 0x000002740BD0DCF0, 16 bytes long.
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{66} normal block at 0x000002740BD0E100, 16 bytes long.
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Object dump complete.
</stderr_txt>
]]>
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