Task 38644251

Name shp2_A26_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8688_6
Workunit 31589766
Created 8 May 2026, 9:21:48 UTC
Sent 8 May 2026, 9:21:54 UTC
Report deadline 13 May 2026, 9:21:54 UTC
Received 8 May 2026, 10:58:31 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631341
Run time 1 hours 11 min 44 sec
CPU time 1 hours 11 min 44 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 972.19 MB
Peak swap size 14.93 GB
Peak disk usage 2.82 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:48:55 (22804): wrapper (7.9.26016): starting
11:48:55 (22804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
11:48:57 (22804): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:48:57 (22804): 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_GPUGRID\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_GPUGRID\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_GPUGRID\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC_GPUGRID\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC_GPUGRID\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\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
12:57:11 (22804): C:/Windows/system32/cmd.exe exited; CPU time 4304.359375
12:57:11 (22804): app exit status: 0x16
12:57:11 (22804): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 55297487 bytes.
Dumping objects ->
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{3835295} normal block at 0x00000286FF1E5730, 48 bytes long.
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{3835284} normal block at 0x00000286FF1E5490, 48 bytes long.
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{3835273} normal block at 0x00000286FF1E5340, 48 bytes long.
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{3835262} normal block at 0x00000286FF1E55E0, 48 bytes long.
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{3835220} normal block at 0x00000286FF20ADD0, 180 bytes long.
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..\api\boinc_api.cpp(309) : {3835217} normal block at 0x00000286FF1DDAA0, 8 bytes long.
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{290} normal block at 0x00000286FF1E6440, 16 bytes long.
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{289} normal block at 0x00000286FF1E6DA0, 16 bytes long.
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{288} normal block at 0x00000286FF1E57A0, 48 bytes long.
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{287} normal block at 0x00000286FF1E6350, 16 bytes long.
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{286} normal block at 0x00000286FF1DFA60, 32 bytes long.
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{285} normal block at 0x00000286FF1E6210, 16 bytes long.
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{283} normal block at 0x00000286FF1E6170, 16 bytes long.
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{282} normal block at 0x00000286FF1E6120, 16 bytes long.
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{281} normal block at 0x00000286FF1E67B0, 16 bytes long.
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{280} normal block at 0x00000286FF1E60D0, 16 bytes long.
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{279} normal block at 0x00000286FF1E6080, 16 bytes long.
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{278} normal block at 0x00000286FF1E0480, 32 bytes long.
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{277} normal block at 0x00000286FF1E6AD0, 16 bytes long.
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{275} normal block at 0x00000286FF1E6300, 16 bytes long.
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{274} normal block at 0x00000286FF1E6670, 16 bytes long.
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{272} normal block at 0x00000286FF1E63F0, 16 bytes long.
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{270} normal block at 0x00000286FF1E62B0, 16 bytes long.
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{269} normal block at 0x00000286FF1E6030, 16 bytes long.
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{260} normal block at 0x00000286FF1E6D00, 16 bytes long.
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{258} normal block at 0x00000286FF1E6F30, 16 bytes long.
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{69} normal block at 0x00000286FF1DDC80, 16 bytes long.
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{68} normal block at 0x00000286FF1DE270, 16 bytes long.
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{67} normal block at 0x00000286FF1DE130, 16 bytes long.
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{66} normal block at 0x00000286FF1DE400, 16 bytes long.
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{65} normal block at 0x00000286FF1DDE10, 16 bytes long.
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{64} normal block at 0x00000286FF1DDA00, 16 bytes long.
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{63} normal block at 0x00000286FF1DDBE0, 16 bytes long.
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{62} normal block at 0x00000286FF1DE0E0, 16 bytes long.
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{61} normal block at 0x00000286FF1DD6E0, 16 bytes long.
 Data: < &#192;A'&#247;           > 18 C0 41 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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