Task 38627933

Name MCL1_RE_A29_A01_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND7886_0
Workunit 31577682
Created 24 Apr 2026, 14:25:25 UTC
Sent 24 Apr 2026, 14:25:30 UTC
Report deadline 29 Apr 2026, 14:25:30 UTC
Received 24 Apr 2026, 18:01:00 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643260
Run time 2 hours 46 min 36 sec
CPU time 2 hours 41 min 24 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,306.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.95 MB
Peak swap size 11.03 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:13:15 (60676): wrapper (7.9.26016): starting
11:13:15 (60676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
11:13:16 (60676): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:13:16 (60676): 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
13:59:14 (60676): C:/Windows/system32/cmd.exe exited; CPU time 9684.468750
13:59:14 (60676): app exit status: 0x16
13:59:14 (60676): 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: 207875587 bytes.
Dumping objects ->
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{3835382} normal block at 0x0000021A4FB1CEB0, 48 bytes long.
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{3835371} normal block at 0x0000021A4DE903C0, 48 bytes long.
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{3835360} normal block at 0x0000021A4DE90AC0, 48 bytes long.
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{3835329} normal block at 0x0000021A4FB68EC0, 64 bytes long.
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..\api\boinc_api.cpp(309) : {3835316} normal block at 0x0000021A4DE8DDE0, 8 bytes long.
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{3833959} normal block at 0x0000021A4DE8DE80, 8 bytes long.
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{289} normal block at 0x0000021A4DE95950, 16 bytes long.
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{288} normal block at 0x0000021A4DE90890, 48 bytes long.
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{287} normal block at 0x0000021A4DE961C0, 16 bytes long.
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{286} normal block at 0x0000021A4DE91960, 32 bytes long.
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{285} normal block at 0x0000021A4DE96080, 16 bytes long.
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{283} normal block at 0x0000021A4DE95BD0, 16 bytes long.
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{282} normal block at 0x0000021A4DE95A40, 16 bytes long.
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{281} normal block at 0x0000021A4DE959F0, 16 bytes long.
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{280} normal block at 0x0000021A4DE957C0, 16 bytes long.
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{279} normal block at 0x0000021A4DE96300, 16 bytes long.
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{278} normal block at 0x0000021A4DE914E0, 32 bytes long.
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{277} normal block at 0x0000021A4DE96120, 16 bytes long.
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{276} normal block at 0x0000021A4DE7FE10, 320 bytes long.
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{275} normal block at 0x0000021A4DE95B30, 16 bytes long.
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{274} normal block at 0x0000021A4DE955E0, 16 bytes long.
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{273} normal block at 0x0000021A4DE91660, 32 bytes long.
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{67} normal block at 0x0000021A4DE8D890, 16 bytes long.
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{66} normal block at 0x0000021A4DE8E010, 16 bytes long.
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{65} normal block at 0x0000021A4DE8D2F0, 16 bytes long.
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{64} normal block at 0x0000021A4DE8D200, 16 bytes long.
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{63} normal block at 0x0000021A4DE8DD40, 16 bytes long.
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{62} normal block at 0x0000021A4DE8DCA0, 16 bytes long.
 Data: <p j&#250;&#246;           > 70 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021A4DE8D4D0, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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