Task 38643059

Name shp2_A17_A19_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0834_0
Workunit 31589678
Created 7 May 2026, 10:41:04 UTC
Sent 7 May 2026, 10:41:07 UTC
Report deadline 12 May 2026, 10:41:07 UTC
Received 7 May 2026, 10:52:27 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648521
Run time 9 min 23 sec
CPU time 7 min 50 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 10,693.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.05 MB
Peak swap size 9.87 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:42:09 (21444): wrapper (7.9.26016): starting
06:42:09 (21444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
06:42:11 (21444): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:42:11 (21444): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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
06:50:36 (21444): C:/Windows/system32/cmd.exe exited; CPU time 470.265625
06:50:36 (21444): app exit status: 0x16
06:50:36 (21444): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 6761491 bytes.
Dumping objects ->
{3835266} normal block at 0x0000024CC74E4940, 48 bytes long.
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{3835255} normal block at 0x0000024CC74E48D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000024CC74E47F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x0000024CC74E4630, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000024CC74E45C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x0000024CC9287F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000024CC753B7F0, 140 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) : {3835177} normal block at 0x0000024CC74DCD00, 8 bytes long.
 Data: <  G&#199;L   > 00 00 47 C7 4C 02 00 00 
{3834553} normal block at 0x0000024CC753B4B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000024CC74DD3E0, 8 bytes long.
 Data: <&#224;21&#201;L   > E0 32 31 C9 4C 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000024CC74D0640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024CC74D2340, 80 bytes long.
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{286} normal block at 0x0000024CC74E5080, 16 bytes long.
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{285} normal block at 0x0000024CC74E58A0, 16 bytes long.
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{284} normal block at 0x0000024CC74E0190, 32 bytes long.
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{283} normal block at 0x0000024CC74E5BC0, 16 bytes long.
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{282} normal block at 0x0000024CC74E5490, 16 bytes long.
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{281} normal block at 0x0000024CC74E5E40, 16 bytes long.
 Data: <&#200;bN&#199;L           > C8 62 4E C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024CC74E5530, 16 bytes long.
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{279} normal block at 0x0000024CC74E4710, 48 bytes long.
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{278} normal block at 0x0000024CC74E5710, 16 bytes long.
 Data: <(&#240;L&#199;L           > 28 F0 4C C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024CC74E0EB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000024CC74E5B70, 16 bytes long.
 Data: < &#240;L&#199;L           > 00 F0 4C C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024CC74E5940, 16 bytes long.
 Data: <&#216;&#239;L&#199;L           > D8 EF 4C C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024CC74E57B0, 16 bytes long.
 Data: <&#176;&#239;L&#199;L           > B0 EF 4C C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024CC74E5AD0, 16 bytes long.
 Data: < &#239;L&#199;L           > 88 EF 4C C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024CC74E5800, 16 bytes long.
 Data: <`&#239;L&#199;L           > 60 EF 4C C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024CC74E5DF0, 16 bytes long.
 Data: <8&#239;L&#199;L           > 38 EF 4C C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024CC74E0B50, 32 bytes long.
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{268} normal block at 0x0000024CC74E5C60, 16 bytes long.
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{267} normal block at 0x0000024CC74CEF10, 320 bytes long.
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{266} normal block at 0x0000024CC74E5F80, 16 bytes long.
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{265} normal block at 0x0000024CC74E5DA0, 16 bytes long.
 Data: <XbN&#199;L           > 58 62 4E C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024CC74E06D0, 32 bytes long.
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{263} normal block at 0x0000024CC74E56C0, 16 bytes long.
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{262} normal block at 0x0000024CC74E0E50, 32 bytes long.
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{261} normal block at 0x0000024CC74E5260, 16 bytes long.
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{260} normal block at 0x0000024CC74E5350, 16 bytes long.
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{259} normal block at 0x0000024CC74E5D50, 16 bytes long.
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{258} normal block at 0x0000024CC74E5670, 16 bytes long.
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{257} normal block at 0x0000024CC74E5A80, 16 bytes long.
 Data: <&#216;`N&#199;L           > D8 60 4E C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024CC74E59E0, 16 bytes long.
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{254} normal block at 0x0000024CC74E5A30, 16 bytes long.
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{253} normal block at 0x0000024CC74E46A0, 40 bytes long.
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{252} normal block at 0x0000024CC74E5FD0, 16 bytes long.
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{251} normal block at 0x0000024CC74E5E90, 16 bytes long.
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{250} normal block at 0x0000024CC74E0310, 32 bytes long.
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{249} normal block at 0x0000024CC74E5440, 16 bytes long.
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{248} normal block at 0x0000024CC74E6040, 992 bytes long.
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{84} normal block at 0x0000024CC74E0D90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000024CC74DD070, 16 bytes long.
 Data: <0&#208;L&#199;L           > 30 D0 4C C7 4C 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000024CC74CD030, 40 bytes long.
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{61} normal block at 0x0000024CC74DD4D0, 16 bytes long.
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{60} normal block at 0x0000024CC74DCBC0, 16 bytes long.
 Data: <@&#233;.&#221;&#247;           > 40 E9 2E DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024CC74DD020, 16 bytes long.
 Data: <&#248;W+&#221;&#247;           > F8 57 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024CC74DD660, 16 bytes long.
 Data: <&#216;W+&#221;&#247;           > D8 57 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024CC74DDA70, 16 bytes long.
 Data: <P +&#221;&#247;           > 50 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024CC74DD480, 16 bytes long.
 Data: <0 +&#221;&#247;           > 30 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024CC74DCC60, 16 bytes long.
 Data: <&#224; +&#221;&#247;           > E0 02 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000024CC74DD390, 16 bytes long.
 Data: <  +&#221;&#247;           > 10 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000024CC74DCC10, 16 bytes long.
 Data: <p +&#221;&#247;           > 70 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000024CC74DD0C0, 16 bytes long.
 Data: < &#192;)&#221;&#247;           > 18 C0 29 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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