Task 38645072

Name shp2_A07_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9135_1
Workunit 31589615
Created 12 May 2026, 10:35:08 UTC
Sent 12 May 2026, 10:35:12 UTC
Report deadline 17 May 2026, 10:35:12 UTC
Received 12 May 2026, 10:46:07 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 596137
Run time 10 min 9 sec
CPU time 8 min 18 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,672.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.84 MB
Peak swap size 4.02 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:36:51 (753660): wrapper (7.9.26016): starting
12:36:51 (753660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
12:36:53 (753660): Library/usr/bin/tar.exe exited; CPU time 0.062500
12:36:53 (753660): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\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
12:45:32 (753660): C:/Windows/system32/cmd.exe exited; CPU time 498.218750
12:45:32 (753660): app exit status: 0x16
12:45:32 (753660): 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: 5867853 bytes.
Dumping objects ->
{3835186} normal block at 0x0000012313944F90, 48 bytes long.
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{3835175} normal block at 0x0000012313944CF0, 48 bytes long.
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{3835164} normal block at 0x0000012313945230, 48 bytes long.
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{3835153} normal block at 0x0000012313945850, 48 bytes long.
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{3835142} normal block at 0x0000012311DABDA0, 48 bytes long.
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{3835111} normal block at 0x000001231389FED0, 64 bytes long.
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..\api\boinc_api.cpp(309) : {3835098} normal block at 0x0000012311DA7200, 8 bytes long.
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{3833953} normal block at 0x0000012311DA6DA0, 8 bytes long.
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{293} normal block at 0x0000012311D9B620, 80 bytes long.
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{292} normal block at 0x0000012311DB6630, 16 bytes long.
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{288} normal block at 0x0000012311DB5E10, 16 bytes long.
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{287} normal block at 0x0000012311DB5FF0, 16 bytes long.
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{286} normal block at 0x0000012311DB6540, 16 bytes long.
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{285} normal block at 0x0000012311DABF60, 48 bytes long.
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{284} normal block at 0x0000012311DB6400, 16 bytes long.
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{283} normal block at 0x0000012311DADA70, 32 bytes long.
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{282} normal block at 0x0000012311DB5C30, 16 bytes long.
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{280} normal block at 0x0000012311DB5BE0, 16 bytes long.
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{279} normal block at 0x0000012311DB6450, 16 bytes long.
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{278} normal block at 0x0000012311DB6A40, 16 bytes long.
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{277} normal block at 0x0000012311DB63B0, 16 bytes long.
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{276} normal block at 0x0000012311DB5B90, 16 bytes long.
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{275} normal block at 0x0000012311DAD950, 32 bytes long.
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{274} normal block at 0x0000012311DB6950, 16 bytes long.
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{273} normal block at 0x0000012311DACB40, 320 bytes long.
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{272} normal block at 0x0000012311DB64F0, 16 bytes long.
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{271} normal block at 0x0000012311DB62C0, 16 bytes long.
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{270} normal block at 0x0000012311DAD530, 32 bytes long.
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{269} normal block at 0x0000012311DB69F0, 16 bytes long.
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{268} normal block at 0x0000012311DAD230, 32 bytes long.
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{267} normal block at 0x0000012311DB5FA0, 16 bytes long.
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{266} normal block at 0x0000012311DB6270, 16 bytes long.
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{263} normal block at 0x0000012311DB6180, 16 bytes long.
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{257} normal block at 0x0000012311DB5DC0, 16 bytes long.
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{256} normal block at 0x0000012311DACF90, 32 bytes long.
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{255} normal block at 0x0000012311DB6310, 16 bytes long.
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{89} normal block at 0x0000012311DA7020, 16 bytes long.
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{63} normal block at 0x0000012311DA7A70, 16 bytes long.
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{62} normal block at 0x0000012311DA6D50, 16 bytes long.
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{61} normal block at 0x0000012311DA7070, 16 bytes long.
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{60} normal block at 0x0000012311DA72F0, 16 bytes long.
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{59} normal block at 0x0000012311DA6F30, 16 bytes long.
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{58} normal block at 0x0000012311DA7A20, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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