Task 38643057

Name shp2_A17_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8016_0
Workunit 31589676
Created 7 May 2026, 10:40:54 UTC
Sent 7 May 2026, 10:40:58 UTC
Report deadline 12 May 2026, 10:40:58 UTC
Received 7 May 2026, 15:53:12 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 590887
Run time 2 hours 53 min 19 sec
CPU time 2 hours 47 min 55 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,980.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 922.86 MB
Peak swap size 5.75 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:00:13 (27268): wrapper (7.9.26016): starting
08:00:13 (27268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
08:00:16 (27268): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:00:16 (27268): 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 'E:\ProgramData\BOINC\slots\7\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 'E:\ProgramData\BOINC\slots\7\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 "E:\ProgramData\BOINC\slots\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\7\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
10:51:32 (27268): C:/Windows/system32/cmd.exe exited; CPU time 10075.875000
10:51:32 (27268): app exit status: 0x16
10:51:32 (27268): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 163037101 bytes.
Dumping objects ->
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{3835277} normal block at 0x000002644E79A880, 48 bytes long.
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{3835266} normal block at 0x000002644E79A340, 48 bytes long.
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{3835255} normal block at 0x000002644E79A180, 48 bytes long.
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{3835244} normal block at 0x000002644E79A960, 48 bytes long.
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{3835213} normal block at 0x00000264504A5C20, 64 bytes long.
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{3835202} normal block at 0x000002644E7C09E0, 141 bytes long.
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..\api\boinc_api.cpp(309) : {3835199} normal block at 0x000002644E76B100, 8 bytes long.
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{3833963} normal block at 0x000002644E76BA60, 8 bytes long.
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{298} normal block at 0x000002644E7672C0, 80 bytes long.
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{293} normal block at 0x000002644E777380, 16 bytes long.
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{292} normal block at 0x000002644E776ED0, 16 bytes long.
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{291} normal block at 0x000002644E7767A0, 16 bytes long.
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{290} normal block at 0x000002644E771B60, 48 bytes long.
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{289} normal block at 0x000002644E776980, 16 bytes long.
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{288} normal block at 0x000002644E76F640, 32 bytes long.
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{287} normal block at 0x000002644E776840, 16 bytes long.
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{285} normal block at 0x000002644E776750, 16 bytes long.
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{284} normal block at 0x000002644E776E80, 16 bytes long.
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{283} normal block at 0x000002644E776E30, 16 bytes long.
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{282} normal block at 0x000002644E776B10, 16 bytes long.
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{281} normal block at 0x000002644E776D90, 16 bytes long.
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{280} normal block at 0x000002644E76EE00, 32 bytes long.
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{279} normal block at 0x000002644E776D40, 16 bytes long.
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{278} normal block at 0x000002644E770FB0, 320 bytes long.
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{277} normal block at 0x000002644E776890, 16 bytes long.
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{276} normal block at 0x000002644E776AC0, 16 bytes long.
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{275} normal block at 0x000002644E76FA00, 32 bytes long.
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{260} normal block at 0x000002644E776B60, 16 bytes long.
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{72} normal block at 0x000002644E76B150, 16 bytes long.
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{68} normal block at 0x000002644E76AF20, 16 bytes long.
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{67} normal block at 0x000002644E76B650, 16 bytes long.
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{66} normal block at 0x000002644E76B600, 16 bytes long.
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{65} normal block at 0x000002644E76B290, 16 bytes long.
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{64} normal block at 0x000002644E76B510, 16 bytes long.
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{63} normal block at 0x000002644E76AE30, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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