Task 38643371

Name shp2_A26_A17_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0910_1
Workunit 31589760
Created 7 May 2026, 13:03:22 UTC
Sent 7 May 2026, 13:03:28 UTC
Report deadline 12 May 2026, 13:03:28 UTC
Received 7 May 2026, 14:54:48 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 506550
Run time 18 min 2 sec
CPU time 16 min 59 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.32 MB
Peak swap size 13.32 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:36:17 (13868): wrapper (7.9.26016): starting
07:36:17 (13868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
07:36:22 (13868): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:36:22 (13868): 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\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\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\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\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\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\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 "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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\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
07:53:22 (13868): C:/Windows/system32/cmd.exe exited; CPU time 1019.203125
07:53:22 (13868): app exit status: 0x16
07:53:22 (13868): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 12571945 bytes.
Dumping objects ->
{3835320} normal block at 0x000002262B88D070, 48 bytes long.
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{3835309} normal block at 0x000002262B88CE40, 48 bytes long.
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{3835298} normal block at 0x000002262B88C890, 48 bytes long.
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{3835287} normal block at 0x0000022629C04950, 48 bytes long.
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{3835276} normal block at 0x0000022629C04720, 48 bytes long.
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{3835245} normal block at 0x000002262B8D3B70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002262B800F10, 155 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) : {3835231} normal block at 0x0000022629BFA7B0, 8 bytes long.
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{3834583} normal block at 0x000002262B800D50, 155 bytes long.
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{3833959} normal block at 0x0000022629BFA760, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022629C013A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022629BF5D60, 80 bytes long.
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{295} normal block at 0x0000022629C05A60, 16 bytes long.
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{294} normal block at 0x0000022629C05740, 16 bytes long.
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{293} normal block at 0x0000022629BFEE00, 32 bytes long.
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{292} normal block at 0x0000022629C059C0, 16 bytes long.
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{291} normal block at 0x0000022629C056A0, 16 bytes long.
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{290} normal block at 0x0000022629C056F0, 16 bytes long.
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{289} normal block at 0x0000022629C05970, 16 bytes long.
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{288} normal block at 0x0000022629C04870, 48 bytes long.
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{287} normal block at 0x0000022629C05FB0, 16 bytes long.
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{286} normal block at 0x0000022629BFEBC0, 32 bytes long.
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{285} normal block at 0x0000022629C06140, 16 bytes long.
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{283} normal block at 0x0000022629C05600, 16 bytes long.
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{282} normal block at 0x0000022629C057E0, 16 bytes long.
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{281} normal block at 0x0000022629C05BA0, 16 bytes long.
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{280} normal block at 0x0000022629C05510, 16 bytes long.
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{279} normal block at 0x0000022629C05560, 16 bytes long.
 Data: <  &#191;)&           > 08 8D BF 29 26 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022629BFE740, 32 bytes long.
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{277} normal block at 0x0000022629C05D30, 16 bytes long.
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{276} normal block at 0x0000022629BF8CE0, 320 bytes long.
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{275} normal block at 0x0000022629C058D0, 16 bytes long.
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{274} normal block at 0x0000022629C05650, 16 bytes long.
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{273} normal block at 0x0000022629BFEDA0, 32 bytes long.
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{272} normal block at 0x0000022629C05AB0, 16 bytes long.
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{271} normal block at 0x0000022629BFEA40, 32 bytes long.
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{270} normal block at 0x0000022629C055B0, 16 bytes long.
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{269} normal block at 0x0000022629C05830, 16 bytes long.
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{268} normal block at 0x0000022629C05D80, 16 bytes long.
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{267} normal block at 0x0000022629C06050, 16 bytes long.
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{266} normal block at 0x0000022629C054C0, 16 bytes long.
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{265} normal block at 0x0000022629C05F60, 16 bytes long.
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{263} normal block at 0x0000022629C05CE0, 16 bytes long.
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{262} normal block at 0x0000022629C049C0, 40 bytes long.
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{261} normal block at 0x0000022629C05EC0, 16 bytes long.
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{260} normal block at 0x0000022629C05E70, 16 bytes long.
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{259} normal block at 0x0000022629BFE4A0, 32 bytes long.
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{258} normal block at 0x0000022629C063C0, 16 bytes long.
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{257} normal block at 0x0000022629C06430, 992 bytes long.
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{93} normal block at 0x0000022629BFE260, 32 bytes long.
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{92} normal block at 0x0000022629BFA710, 16 bytes long.
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{91} normal block at 0x0000022629C04C60, 40 bytes long.
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{69} normal block at 0x0000022629BFA670, 16 bytes long.
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{68} normal block at 0x0000022629BFA440, 16 bytes long.
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{67} normal block at 0x0000022629BFA4E0, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022629BFA800, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022629BFA620, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022629BFA580, 16 bytes long.
 Data: <&#224; 	8&#246;           > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022629BFA530, 16 bytes long.
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{62} normal block at 0x0000022629BFAE90, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022629BFA9E0, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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