Task 38643189

Name shp2_A21_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9549_1
Workunit 31589735
Created 7 May 2026, 11:04:47 UTC
Sent 7 May 2026, 11:04:57 UTC
Report deadline 12 May 2026, 11:04:57 UTC
Received 7 May 2026, 11:09:45 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 518555
Run time 2 min 33 sec
CPU time 1 min 13 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,470.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.54 MB
Peak swap size 3.82 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
07:06:18 (94448): wrapper (7.9.26016): starting
07:06:18 (94448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
07:06:21 (94448): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:06:21 (94448): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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
07:08:03 (94448): C:/Windows/system32/cmd.exe exited; CPU time 73.328125
07:08:03 (94448): app exit status: 0x16
07:08:03 (94448): 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: 3102831 bytes.
Dumping objects ->
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{3835238} normal block at 0x0000023525CD4990, 48 bytes long.
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{3835227} normal block at 0x0000023525CD4A00, 48 bytes long.
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{3835216} normal block at 0x0000023525CD48B0, 48 bytes long.
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{3835185} normal block at 0x0000023527A88880, 64 bytes long.
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{289} normal block at 0x0000023525CCF840, 32 bytes long.
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{288} normal block at 0x0000023525CD5E20, 16 bytes long.
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{284} normal block at 0x0000023525CD5510, 16 bytes long.
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{283} normal block at 0x0000023525CD6140, 16 bytes long.
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{282} normal block at 0x0000023525CD5BA0, 16 bytes long.
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{281} normal block at 0x0000023525CCFF00, 32 bytes long.
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{280} normal block at 0x0000023525CD56A0, 16 bytes long.
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{69} normal block at 0x0000023525CCDD70, 16 bytes long.
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{65} normal block at 0x0000023525CCDE10, 16 bytes long.
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{64} normal block at 0x0000023525CCD1E0, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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