Task 38643586

Name shp2_A04_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5346_3
Workunit 31589606
Created 7 May 2026, 15:53:35 UTC
Sent 7 May 2026, 15:53:39 UTC
Report deadline 12 May 2026, 15:53:39 UTC
Received 7 May 2026, 16:31:02 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628466
Run time 6 min 51 sec
CPU time 4 min 30 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 49,327.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.52 MB
Peak swap size 7.14 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:23:24 (472): wrapper (7.9.26016): starting
09:23:24 (472): 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
09:23:29 (472): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:23:29 (472): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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
09:29:17 (472): C:/Windows/system32/cmd.exe exited; CPU time 270.312500
09:29:17 (472): app exit status: 0x16
09:29:17 (472): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 4046877 bytes.
Dumping objects ->
{3835635} normal block at 0x000001EB4E52CBB0, 48 bytes long.
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{3835624} normal block at 0x000001EB4E506710, 48 bytes long.
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{3835613} normal block at 0x000001EB4E506BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835602} normal block at 0x000001EB4E5066A0, 48 bytes long.
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{3835591} normal block at 0x000001EB4E506860, 48 bytes long.
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{3835560} normal block at 0x000001EB502193D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000001EB5022FE10, 102 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) : {3835546} normal block at 0x000001EB4E4FD870, 8 bytes long.
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{3834720} normal block at 0x000001EB50230650, 102 bytes long.
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{3833959} normal block at 0x000001EB4E4FD7D0, 8 bytes long.
 Data: < &#247;"P&#235;   > 90 F7 22 50 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EB4E4F0760, 260 bytes long.
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{296} normal block at 0x000001EB4E4F8910, 80 bytes long.
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{295} normal block at 0x000001EB4E507940, 16 bytes long.
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{294} normal block at 0x000001EB4E5076C0, 16 bytes long.
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{293} normal block at 0x000001EB4E502920, 32 bytes long.
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{292} normal block at 0x000001EB4E507670, 16 bytes long.
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{291} normal block at 0x000001EB4E5078F0, 16 bytes long.
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{290} normal block at 0x000001EB4E506F40, 16 bytes long.
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{289} normal block at 0x000001EB4E5073F0, 16 bytes long.
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{288} normal block at 0x000001EB4E506550, 48 bytes long.
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{287} normal block at 0x000001EB4E507710, 16 bytes long.
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{286} normal block at 0x000001EB4E5026E0, 32 bytes long.
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{285} normal block at 0x000001EB4E507760, 16 bytes long.
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{283} normal block at 0x000001EB4E5074E0, 16 bytes long.
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{282} normal block at 0x000001EB4E506EF0, 16 bytes long.
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{281} normal block at 0x000001EB4E507850, 16 bytes long.
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{280} normal block at 0x000001EB4E507A80, 16 bytes long.
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{279} normal block at 0x000001EB4E507800, 16 bytes long.
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{278} normal block at 0x000001EB4E502C80, 32 bytes long.
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{277} normal block at 0x000001EB4E507260, 16 bytes long.
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{276} normal block at 0x000001EB4E4FB940, 320 bytes long.
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{275} normal block at 0x000001EB4E507B70, 16 bytes long.
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{274} normal block at 0x000001EB4E506EA0, 16 bytes long.
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{273} normal block at 0x000001EB4E5031C0, 32 bytes long.
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{272} normal block at 0x000001EB4E507CB0, 16 bytes long.
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{271} normal block at 0x000001EB4E502C20, 32 bytes long.
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{270} normal block at 0x000001EB4E507D00, 16 bytes long.
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{269} normal block at 0x000001EB4E5071C0, 16 bytes long.
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{268} normal block at 0x000001EB4E507620, 16 bytes long.
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{267} normal block at 0x000001EB4E507C10, 16 bytes long.
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{266} normal block at 0x000001EB4E5077B0, 16 bytes long.
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{265} normal block at 0x000001EB4E507C60, 16 bytes long.
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{263} normal block at 0x000001EB4E507580, 16 bytes long.
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{262} normal block at 0x000001EB4E506A90, 40 bytes long.
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{261} normal block at 0x000001EB4E5075D0, 16 bytes long.
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{260} normal block at 0x000001EB4E507530, 16 bytes long.
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{259} normal block at 0x000001EB4E502A40, 32 bytes long.
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{258} normal block at 0x000001EB4E506F90, 16 bytes long.
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{257} normal block at 0x000001EB4E507E60, 992 bytes long.
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{92} normal block at 0x000001EB4E4FD8C0, 16 bytes long.
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{70} normal block at 0x000001EB4E4FCF10, 16 bytes long.
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{69} normal block at 0x000001EB4E4FD320, 16 bytes long.
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{68} normal block at 0x000001EB4E4FD960, 16 bytes long.
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{67} normal block at 0x000001EB4E4FD550, 16 bytes long.
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{66} normal block at 0x000001EB4E4FD9B0, 16 bytes long.
 Data: <P &#246;t&#246;           > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EB4E4FCCE0, 16 bytes long.
 Data: <0 &#246;t&#246;           > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EB4E4FD2D0, 16 bytes long.
 Data: <&#224; &#246;t&#246;           > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EB4E4FD820, 16 bytes long.
 Data: <  &#246;t&#246;           > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EB4E4FD500, 16 bytes long.
 Data: <p &#246;t&#246;           > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EB4E4FD730, 16 bytes long.
 Data: < &#192;&#244;t&#246;           > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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