Task 38639420

Name p38_3_A32_A23_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND3272_0
Workunit 31586988
Created 30 Apr 2026, 19:10:57 UTC
Sent 30 Apr 2026, 19:11:01 UTC
Report deadline 5 May 2026, 19:11:01 UTC
Received 30 Apr 2026, 21:34:38 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 649388
Run time 2 hours 19 min 31 sec
CPU time 2 hours 19 min 31 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 31,343.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.34 MB
Peak swap size 6.94 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:14:48 (14400): wrapper (7.9.26016): starting
21:14:48 (14400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
21:14:49 (14400): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:14:49 (14400): 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
23:33:15 (14400): C:/Windows/system32/cmd.exe exited; CPU time 8371.218750
23:33:15 (14400): app exit status: 0x16
23:33:15 (14400): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 151157821 bytes.
Dumping objects ->
{3835257} normal block at 0x00000200447AA4C0, 48 bytes long.
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{3835246} normal block at 0x00000200447AAAE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000200447AAA70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x00000200447AA5A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x00000200447AAF40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x0000020046418CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835169} normal block at 0x000002004477E5B0, 8 bytes long.
 Data: <  qD    > 00 00 71 44 00 02 00 00 
{3833971} normal block at 0x000002004477E1A0, 8 bytes long.
 Data: <&#240;&#226;vD    > F0 E2 76 44 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000020044771820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020044772980, 80 bytes long.
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{301} normal block at 0x0000020044787BB0, 16 bytes long.
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{300} normal block at 0x0000020044786FD0, 16 bytes long.
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{299} normal block at 0x00000200447814D0, 32 bytes long.
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{298} normal block at 0x0000020044787B60, 16 bytes long.
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{297} normal block at 0x0000020044787B10, 16 bytes long.
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{296} normal block at 0x0000020044787AC0, 16 bytes long.
 Data: <H xD            > 48 7F 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000200447877F0, 16 bytes long.
 Data: <  xD            > 20 7F 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020044783440, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000200447877A0, 16 bytes long.
 Data: <H&#254;vD            > 48 FE 76 44 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020044781890, 32 bytes long.
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{291} normal block at 0x00000200447876B0, 16 bytes long.
 Data: < &#254;vD            > 20 FE 76 44 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020044787A70, 16 bytes long.
 Data: <&#248;&#253;vD            > F8 FD 76 44 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020044787430, 16 bytes long.
 Data: <&#208;&#253;vD            > D0 FD 76 44 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020044787980, 16 bytes long.
 Data: <&#168;&#253;vD            > A8 FD 76 44 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020044787520, 16 bytes long.
 Data: < &#253;vD            > 80 FD 76 44 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200447870C0, 16 bytes long.
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{284} normal block at 0x00000200447819B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000020044787750, 16 bytes long.
 Data: <0&#253;vD            > 30 FD 76 44 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002004476FD30, 320 bytes long.
 Data: <PwxD    &#176; xD    > 50 77 78 44 00 02 00 00 B0 19 78 44 00 02 00 00 
{281} normal block at 0x00000200447878E0, 16 bytes long.
 Data: <  xD            > 00 7F 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020044787C00, 16 bytes long.
 Data: <&#216;~xD            > D8 7E 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000200447810B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000020044786F80, 16 bytes long.
 Data: <&#176;~xD            > B0 7E 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020044781050, 32 bytes long.
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{276} normal block at 0x0000020044786E90, 16 bytes long.
 Data: <&#248;}xD            > F8 7D 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020044787660, 16 bytes long.
 Data: <&#208;}xD            > D0 7D 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020044787890, 16 bytes long.
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{273} normal block at 0x0000020044787570, 16 bytes long.
 Data: < }xD            > 80 7D 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020044786E40, 16 bytes long.
 Data: <X}xD            > 58 7D 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020044787070, 16 bytes long.
 Data: <0}xD            > 30 7D 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020044786DA0, 16 bytes long.
 Data: < 2xD            > 80 32 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020044783280, 40 bytes long.
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{267} normal block at 0x0000020044786DF0, 16 bytes long.
 Data: < }xD            > 10 7D 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000200447879D0, 16 bytes long.
 Data: <&#232;|xD            > E8 7C 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020044780CF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000020044787700, 16 bytes long.
 Data: <&#192;|xD            > C0 7C 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020044787CC0, 992 bytes long.
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{99} normal block at 0x0000020044781950, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002004477E290, 16 bytes long.
 Data: <`3xD            > 60 33 78 44 00 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000020044783360, 40 bytes long.
 Data: < &#226;wD    P xD    > 90 E2 77 44 00 02 00 00 50 19 78 44 00 02 00 00 
{76} normal block at 0x000002004477ED30, 16 bytes long.
 Data: < &#234;i6&#247;           > 80 EA 69 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002004477E8D0, 16 bytes long.
 Data: <@&#233;i6&#247;           > 40 E9 69 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002004477E6F0, 16 bytes long.
 Data: <&#248;Wf6&#247;           > F8 57 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002004477E880, 16 bytes long.
 Data: <&#216;Wf6&#247;           > D8 57 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002004477EE70, 16 bytes long.
 Data: <P f6&#247;           > 50 04 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002004477EE20, 16 bytes long.
 Data: <0 f6&#247;           > 30 04 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002004477E650, 16 bytes long.
 Data: <&#224; f6&#247;           > E0 02 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002004477E380, 16 bytes long.
 Data: <  f6&#247;           > 10 04 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002004477EDD0, 16 bytes long.
 Data: <p f6&#247;           > 70 04 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002004477E600, 16 bytes long.
 Data: < &#192;d6&#247;           > 18 C0 64 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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