Task 38644457

Name shp2_A12_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5407_8
Workunit 31589651
Created 8 May 2026, 17:15:22 UTC
Sent 8 May 2026, 17:15:26 UTC
Report deadline 13 May 2026, 17:15:26 UTC
Received 8 May 2026, 21:21:20 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 352477
Run time 3 hours 51 min 29 sec
CPU time 3 hours 9 min 34 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 2,856.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 428.87 MB
Peak swap size 3.79 GB
Peak disk usage 3.41 GB

Stderr output

<core_client_version>8.3.0</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:28:04 (15452): wrapper (7.9.26016): starting
20:28:04 (15452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
20:28:10 (15452): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:28:10 (15452): 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\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 'E:\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 "E:\programdata\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\programdata\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "E:\programdata\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "E:\programdata\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "E:\programdata\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\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 "E:\programdata\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\programdata\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\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
00:19:21 (15452): C:/Windows/system32/cmd.exe exited; CPU time 11374.406250
00:19:21 (15452): app exit status: 0x16
00:19:21 (15452): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 363294171 bytes.
Dumping objects ->
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{3835458} normal block at 0x0000000000581DB0, 48 bytes long.
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{3835447} normal block at 0x0000000000581090, 48 bytes long.
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{3835436} normal block at 0x0000000000581B10, 48 bytes long.
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{3835425} normal block at 0x00000000005819C0, 48 bytes long.
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{3835394} normal block at 0x0000000000578880, 64 bytes long.
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{3835383} normal block at 0x00000000005DC980, 141 bytes long.
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..\api\boinc_api.cpp(309) : {3835380} normal block at 0x000000000057FF40, 8 bytes long.
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{3834716} normal block at 0x00000000005DCF30, 141 bytes long.
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{3834073} normal block at 0x000000000057F540, 8 bytes long.
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{353} normal block at 0x0000000000566710, 80 bytes long.
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{350} normal block at 0x00000000005765C0, 32 bytes long.
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{349} normal block at 0x000000000057FC20, 16 bytes long.
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{345} normal block at 0x0000000000581560, 48 bytes long.
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{344} normal block at 0x000000000057FAE0, 16 bytes long.
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{343} normal block at 0x00000000005769E0, 32 bytes long.
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{342} normal block at 0x000000000057FBD0, 16 bytes long.
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{340} normal block at 0x000000000057F4F0, 16 bytes long.
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{339} normal block at 0x000000000057F1D0, 16 bytes long.
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{338} normal block at 0x000000000057FEF0, 16 bytes long.
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{337} normal block at 0x000000000057F180, 16 bytes long.
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{336} normal block at 0x000000000057F9A0, 16 bytes long.
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{335} normal block at 0x0000000000576920, 32 bytes long.
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{334} normal block at 0x000000000057FA90, 16 bytes long.
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{332} normal block at 0x000000000057F810, 16 bytes long.
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{328} normal block at 0x0000000000576380, 32 bytes long.
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{325} normal block at 0x000000000057FCC0, 16 bytes long.
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{324} normal block at 0x000000000057F130, 16 bytes long.
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{322} normal block at 0x000000000057F0E0, 16 bytes long.
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{320} normal block at 0x000000000057F9F0, 16 bytes long.
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{319} normal block at 0x0000000000581BF0, 40 bytes long.
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{318} normal block at 0x000000000057F950, 16 bytes long.
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{317} normal block at 0x000000000057F900, 16 bytes long.
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{316} normal block at 0x0000000000575EA0, 32 bytes long.
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{315} normal block at 0x000000000057FF90, 16 bytes long.
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{150} normal block at 0x0000000000575D80, 32 bytes long.
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{149} normal block at 0x000000000057F6D0, 16 bytes long.
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{148} normal block at 0x0000000000576B50, 40 bytes long.
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{126} normal block at 0x0000000000571D80, 16 bytes long.
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{125} normal block at 0x0000000000571D30, 16 bytes long.
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{124} normal block at 0x0000000000571CE0, 16 bytes long.
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{123} normal block at 0x0000000000572050, 16 bytes long.
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{122} normal block at 0x0000000000571C90, 16 bytes long.
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{121} normal block at 0x0000000000571C40, 16 bytes long.
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{120} normal block at 0x0000000000571BF0, 16 bytes long.
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{119} normal block at 0x0000000000571790, 16 bytes long.
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{118} normal block at 0x00000000005716A0, 16 bytes long.
 Data: < &#192; |&#246;           > 18 C0 01 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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