Task 38644789

Name shp2_A12_A04_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2171_7
Workunit 31589656
Created 9 May 2026, 15:49:01 UTC
Sent 9 May 2026, 15:49:02 UTC
Report deadline 14 May 2026, 15:49:02 UTC
Received 9 May 2026, 17:13:40 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 627736
Run time 49 min 49 sec
CPU time 49 min 49 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 2,260.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 930.20 MB
Peak swap size 9.84 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:21:08 (12716): wrapper (7.9.26016): starting
11:21:08 (12716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
11:21:33 (12716): Library/usr/bin/tar.exe exited; CPU time 0.031250
11:21:33 (12716): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\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
12:12:10 (12716): C:/Windows/system32/cmd.exe exited; CPU time 2989.453125
12:12:10 (12716): app exit status: 0x16
12:12:10 (12716): 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: 60437963 bytes.
Dumping objects ->
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{3835173} normal block at 0x0000021E15846630, 48 bytes long.
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{3835162} normal block at 0x0000021E15846240, 48 bytes long.
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{3835151} normal block at 0x0000021E158465C0, 48 bytes long.
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{3835140} normal block at 0x0000021E158461D0, 48 bytes long.
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{3835109} normal block at 0x0000021E175660D0, 64 bytes long.
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..\api\boinc_api.cpp(309) : {3835096} normal block at 0x0000021E158407C0, 8 bytes long.
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{3833957} normal block at 0x0000021E15840E50, 8 bytes long.
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{295} normal block at 0x0000021E15838170, 80 bytes long.
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{290} normal block at 0x0000021E15847470, 16 bytes long.
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{288} normal block at 0x0000021E15847880, 16 bytes long.
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{287} normal block at 0x0000021E15846710, 48 bytes long.
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{286} normal block at 0x0000021E15846CA0, 16 bytes long.
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{285} normal block at 0x0000021E15841BA0, 32 bytes long.
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{284} normal block at 0x0000021E15847830, 16 bytes long.
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{282} normal block at 0x0000021E158477E0, 16 bytes long.
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{281} normal block at 0x0000021E15846C00, 16 bytes long.
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{280} normal block at 0x0000021E15847150, 16 bytes long.
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{279} normal block at 0x0000021E15847330, 16 bytes long.
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{278} normal block at 0x0000021E158476F0, 16 bytes long.
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{277} normal block at 0x0000021E15841A80, 32 bytes long.
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{276} normal block at 0x0000021E15846A70, 16 bytes long.
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{275} normal block at 0x0000021E1582B2C0, 320 bytes long.
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{274} normal block at 0x0000021E15846B10, 16 bytes long.
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{273} normal block at 0x0000021E15847790, 16 bytes long.
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{272} normal block at 0x0000021E15841360, 32 bytes long.
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{271} normal block at 0x0000021E158469D0, 16 bytes long.
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{270} normal block at 0x0000021E15841DE0, 32 bytes long.
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{269} normal block at 0x0000021E15846F20, 16 bytes long.
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{268} normal block at 0x0000021E158475B0, 16 bytes long.
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{267} normal block at 0x0000021E158473D0, 16 bytes long.
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{266} normal block at 0x0000021E15846A20, 16 bytes long.
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{265} normal block at 0x0000021E15846BB0, 16 bytes long.
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{262} normal block at 0x0000021E158471A0, 16 bytes long.
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{260} normal block at 0x0000021E15847740, 16 bytes long.
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{259} normal block at 0x0000021E158476A0, 16 bytes long.
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{258} normal block at 0x0000021E15841480, 32 bytes long.
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{257} normal block at 0x0000021E15847650, 16 bytes long.
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{256} normal block at 0x0000021E15847990, 992 bytes long.
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{92} normal block at 0x0000021E15841D80, 32 bytes long.
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{91} normal block at 0x0000021E15840400, 16 bytes long.
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{69} normal block at 0x0000021E15840DB0, 16 bytes long.
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{68} normal block at 0x0000021E15840900, 16 bytes long.
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{67} normal block at 0x0000021E15840540, 16 bytes long.
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{66} normal block at 0x0000021E15840860, 16 bytes long.
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{65} normal block at 0x0000021E15840450, 16 bytes long.
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{64} normal block at 0x0000021E158402C0, 16 bytes long.
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{63} normal block at 0x0000021E15840630, 16 bytes long.
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{62} normal block at 0x0000021E158403B0, 16 bytes long.
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{61} normal block at 0x0000021E15840310, 16 bytes long.
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{60} normal block at 0x0000021E15840360, 16 bytes long.
 Data: < &#192;kO&#247;           > 18 C0 6B 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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