Task 38642999

Name shp2_A07_A24_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5238_0
Workunit 31589620
Created 7 May 2026, 10:35:28 UTC
Sent 7 May 2026, 10:35:31 UTC
Report deadline 12 May 2026, 10:35:31 UTC
Received 7 May 2026, 10:51:30 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651274
Run time 6 min 23 sec
CPU time 4 min 52 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,506.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 905.61 MB
Peak swap size 7.36 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:44:37 (44800): wrapper (7.9.26016): starting
05:44:37 (44800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
05:44:39 (44800): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:44:39 (44800): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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
05:49:53 (44800): C:/Windows/system32/cmd.exe exited; CPU time 292.187500
05:49:53 (44800): app exit status: 0x16
05:49:53 (44800): 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: 8156043 bytes.
Dumping objects ->
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{3835182} normal block at 0x0000018F05044E90, 48 bytes long.
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{3835171} normal block at 0x0000018F05044E20, 48 bytes long.
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{3835160} normal block at 0x0000018F05044D40, 48 bytes long.
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{3835149} normal block at 0x0000018F05044CD0, 48 bytes long.
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{3835118} normal block at 0x0000018F06CD8260, 64 bytes long.
 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) : {3835105} normal block at 0x0000018F05040A10, 8 bytes long.
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{3833955} normal block at 0x0000018F050413C0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018F05037590, 260 bytes long.
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{294} normal block at 0x0000018F05038240, 80 bytes long.
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{293} normal block at 0x0000018F050461E0, 16 bytes long.
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{292} normal block at 0x0000018F05045970, 16 bytes long.
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{291} normal block at 0x0000018F05042450, 32 bytes long.
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{290} normal block at 0x0000018F05046190, 16 bytes long.
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{289} normal block at 0x0000018F05046320, 16 bytes long.
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{288} normal block at 0x0000018F05045E20, 16 bytes long.
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{287} normal block at 0x0000018F050467D0, 16 bytes long.
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{286} normal block at 0x0000018F05044B80, 48 bytes long.
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{285} normal block at 0x0000018F05045FB0, 16 bytes long.
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{284} normal block at 0x0000018F050420F0, 32 bytes long.
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{283} normal block at 0x0000018F05046280, 16 bytes long.
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{281} normal block at 0x0000018F05046000, 16 bytes long.
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{280} normal block at 0x0000018F05045AB0, 16 bytes long.
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{279} normal block at 0x0000018F05046690, 16 bytes long.
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{278} normal block at 0x0000018F05046230, 16 bytes long.
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{277} normal block at 0x0000018F050465F0, 16 bytes long.
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{276} normal block at 0x0000018F05041910, 32 bytes long.
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{275} normal block at 0x0000018F050460A0, 16 bytes long.
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{274} normal block at 0x0000018F0503ADD0, 320 bytes long.
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{273} normal block at 0x0000018F05045920, 16 bytes long.
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{272} normal block at 0x0000018F05045A60, 16 bytes long.
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{271} normal block at 0x0000018F050418B0, 32 bytes long.
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{270} normal block at 0x0000018F05045BF0, 16 bytes long.
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{268} normal block at 0x0000018F050462D0, 16 bytes long.
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{267} normal block at 0x0000018F05045880, 16 bytes long.
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{266} normal block at 0x0000018F050463C0, 16 bytes long.
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{265} normal block at 0x0000018F05045CE0, 16 bytes long.
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{264} normal block at 0x0000018F05040790, 16 bytes long.
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{263} normal block at 0x0000018F050406F0, 16 bytes long.
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{261} normal block at 0x0000018F05041500, 16 bytes long.
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{259} normal block at 0x0000018F050414B0, 16 bytes long.
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{258} normal block at 0x0000018F05041280, 16 bytes long.
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{257} normal block at 0x0000018F05041E50, 32 bytes long.
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{256} normal block at 0x0000018F05040FB0, 16 bytes long.
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{255} normal block at 0x0000018F05045410, 992 bytes long.
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{91} normal block at 0x0000018F05041C70, 32 bytes long.
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{90} normal block at 0x0000018F05040920, 16 bytes long.
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{89} normal block at 0x0000018F0502F7A0, 40 bytes long.
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{68} normal block at 0x0000018F05041370, 16 bytes long.
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{67} normal block at 0x0000018F05040AB0, 16 bytes long.
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{66} normal block at 0x0000018F050412D0, 16 bytes long.
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{65} normal block at 0x0000018F05040C90, 16 bytes long.
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{64} normal block at 0x0000018F050411E0, 16 bytes long.
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{63} normal block at 0x0000018F05041190, 16 bytes long.
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{62} normal block at 0x0000018F05040880, 16 bytes long.
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{61} normal block at 0x0000018F05041000, 16 bytes long.
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{60} normal block at 0x0000018F05040EC0, 16 bytes long.
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{59} normal block at 0x0000018F050406A0, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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