Task 38644183

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>
02:19:38 (13716): wrapper (7.9.26016): starting
02:19:38 (13716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
02:19:39 (13716): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:19:39 (13716): 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
02:34:51 (13716): C:/Windows/system32/cmd.exe exited; CPU time 825.109375
02:34:51 (13716): app exit status: 0x16
02:34:51 (13716): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 10560935 bytes.
Dumping objects ->
{3835565} normal block at 0x0000021F7C3419A0, 48 bytes long.
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{3835554} normal block at 0x0000021F7C341930, 48 bytes long.
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{3835543} normal block at 0x0000021F7C341D20, 48 bytes long.
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{3835532} normal block at 0x0000021F7C341A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x0000021F7C3418C0, 48 bytes long.
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{3835490} normal block at 0x0000021F7C4382D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x0000021F7A62BDA0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835476} normal block at 0x0000021F7A63ED40, 8 bytes long.
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{3834699} normal block at 0x0000021F7A641C50, 235 bytes long.
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{3833951} normal block at 0x0000021F7A63ECF0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021F7A632470, 260 bytes long.
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{292} normal block at 0x0000021F7A6332C0, 80 bytes long.
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{287} normal block at 0x0000021F7A6461D0, 16 bytes long.
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{286} normal block at 0x0000021F7A645910, 16 bytes long.
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{285} normal block at 0x0000021F7A645E10, 16 bytes long.
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{284} normal block at 0x0000021F7A631080, 48 bytes long.
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{283} normal block at 0x0000021F7A6458C0, 16 bytes long.
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{282} normal block at 0x0000021F7A642950, 32 bytes long.
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{281} normal block at 0x0000021F7A645870, 16 bytes long.
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{279} normal block at 0x0000021F7A645A50, 16 bytes long.
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{278} normal block at 0x0000021F7A645D20, 16 bytes long.
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{277} normal block at 0x0000021F7A645820, 16 bytes long.
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{276} normal block at 0x0000021F7A645960, 16 bytes long.
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{275} normal block at 0x0000021F7A645730, 16 bytes long.
 Data: <( cz            > 28 0F 63 7A 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021F7A642470, 32 bytes long.
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{273} normal block at 0x0000021F7A6456E0, 16 bytes long.
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{272} normal block at 0x0000021F7A630F00, 320 bytes long.
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{271} normal block at 0x0000021F7A645CD0, 16 bytes long.
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{270} normal block at 0x0000021F7A645DC0, 16 bytes long.
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{269} normal block at 0x0000021F7A642410, 32 bytes long.
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{268} normal block at 0x0000021F7A6459B0, 16 bytes long.
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{267} normal block at 0x0000021F7A642CB0, 32 bytes long.
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{266} normal block at 0x0000021F7A645C80, 16 bytes long.
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{265} normal block at 0x0000021F7A645690, 16 bytes long.
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{264} normal block at 0x0000021F7A645A00, 16 bytes long.
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{263} normal block at 0x0000021F7A645B90, 16 bytes long.
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{261} normal block at 0x0000021F7A646180, 16 bytes long.
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{259} normal block at 0x0000021F7A6457D0, 16 bytes long.
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{257} normal block at 0x0000021F7A645C30, 16 bytes long.
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{256} normal block at 0x0000021F7A645AF0, 16 bytes long.
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{255} normal block at 0x0000021F7A642530, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000021F7A645FF0, 16 bytes long.
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{253} normal block at 0x0000021F7A6462E0, 992 bytes long.
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{89} normal block at 0x0000021F7A642770, 32 bytes long.
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{88} normal block at 0x0000021F7A63ECA0, 16 bytes long.
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{87} normal block at 0x0000021F7A62ADC0, 40 bytes long.
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{66} normal block at 0x0000021F7A63EB60, 16 bytes long.
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{65} normal block at 0x0000021F7A63E750, 16 bytes long.
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{64} normal block at 0x0000021F7A63F3D0, 16 bytes long.
 Data: <&#248;W &#210;&#247;           > F8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F7A63E6B0, 16 bytes long.
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{62} normal block at 0x0000021F7A63E7A0, 16 bytes long.
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{61} normal block at 0x0000021F7A63E5C0, 16 bytes long.
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{60} normal block at 0x0000021F7A63E660, 16 bytes long.
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{59} normal block at 0x0000021F7A63EBB0, 16 bytes long.
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{58} normal block at 0x0000021F7A63E610, 16 bytes long.
 Data: <p  &#210;&#247;           > 70 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021F7A63F240, 16 bytes long.
 Data: < &#192;&#155;&#210;&#247;           > 18 C0 9B D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>

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