Task 38643306

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:15:35 (4320): wrapper (7.9.26016): starting
07:15:35 (4320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
07:15:37 (4320): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:15:37 (4320): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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
07:25:04 (4320): C:/Windows/system32/cmd.exe exited; CPU time 522.843750
07:25:04 (4320): app exit status: 0x16
07:25:04 (4320): 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: 8538075 bytes.
Dumping objects ->
{3835310} normal block at 0x000002345231C650, 48 bytes long.
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{3835299} normal block at 0x0000023450784AA0, 48 bytes long.
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{3835288} normal block at 0x0000023450784950, 48 bytes long.
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{3835277} normal block at 0x00000234507848E0, 48 bytes long.
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{3835266} normal block at 0x0000023450784870, 48 bytes long.
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{3835235} normal block at 0x0000023452368640, 64 bytes long.
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..\api\boinc_api.cpp(309) : {3835222} normal block at 0x000002345077DB10, 8 bytes long.
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{3833943} normal block at 0x000002345077D110, 8 bytes long.
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{288} normal block at 0x0000023450772050, 80 bytes long.
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{287} normal block at 0x0000023450785230, 16 bytes long.
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{285} normal block at 0x0000023450780FB0, 32 bytes long.
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{284} normal block at 0x0000023450785870, 16 bytes long.
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{283} normal block at 0x0000023450785EB0, 16 bytes long.
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{281} normal block at 0x0000023450785B40, 16 bytes long.
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{280} normal block at 0x0000023450784B10, 48 bytes long.
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{279} normal block at 0x00000234507855F0, 16 bytes long.
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{278} normal block at 0x0000023450780230, 32 bytes long.
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{277} normal block at 0x00000234507857D0, 16 bytes long.
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{275} normal block at 0x0000023450785820, 16 bytes long.
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{274} normal block at 0x0000023450785DC0, 16 bytes long.
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{273} normal block at 0x0000023450785B90, 16 bytes long.
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{272} normal block at 0x00000234507858C0, 16 bytes long.
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{271} normal block at 0x0000023450785D70, 16 bytes long.
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{270} normal block at 0x0000023450780BF0, 32 bytes long.
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{269} normal block at 0x0000023450785D20, 16 bytes long.
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{268} normal block at 0x0000023450770460, 320 bytes long.
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{267} normal block at 0x00000234507859B0, 16 bytes long.
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{266} normal block at 0x0000023450785A50, 16 bytes long.
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{265} normal block at 0x0000023450781130, 32 bytes long.
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{264} normal block at 0x00000234507852D0, 16 bytes long.
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{263} normal block at 0x0000023450780F50, 32 bytes long.
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{262} normal block at 0x0000023450785280, 16 bytes long.
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{261} normal block at 0x0000023450785780, 16 bytes long.
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{260} normal block at 0x0000023450785C80, 16 bytes long.
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{259} normal block at 0x00000234507851E0, 16 bytes long.
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{258} normal block at 0x0000023450785BE0, 16 bytes long.
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{257} normal block at 0x0000023450785F00, 16 bytes long.
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{255} normal block at 0x0000023450785410, 16 bytes long.
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{254} normal block at 0x0000023450784BF0, 40 bytes long.
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{253} normal block at 0x0000023450785F50, 16 bytes long.
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{252} normal block at 0x0000023450785CD0, 16 bytes long.
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{251} normal block at 0x00000234507810D0, 32 bytes long.
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{250} normal block at 0x0000023450785460, 16 bytes long.
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{249} normal block at 0x00000234507861A0, 992 bytes long.
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{85} normal block at 0x00000234507803B0, 32 bytes long.
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{84} normal block at 0x000002345077CEE0, 16 bytes long.
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{83} normal block at 0x000002345076E2C0, 40 bytes long.
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{62} normal block at 0x000002345077D610, 16 bytes long.
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{61} normal block at 0x000002345077D390, 16 bytes long.
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{60} normal block at 0x000002345077CC10, 16 bytes long.
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{59} normal block at 0x000002345077D340, 16 bytes long.
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{58} normal block at 0x000002345077D840, 16 bytes long.
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{57} normal block at 0x000002345077D890, 16 bytes long.
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{56} normal block at 0x000002345077D020, 16 bytes long.
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{55} normal block at 0x000002345077D660, 16 bytes long.
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{54} normal block at 0x000002345077D0C0, 16 bytes long.
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{53} normal block at 0x000002345077CFD0, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>

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