Task 38643231

Name shp2_A21_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5922_4
Workunit 31589739
Created 7 May 2026, 11:23:53 UTC
Sent 7 May 2026, 11:24:06 UTC
Report deadline 12 May 2026, 11:24:06 UTC
Received 7 May 2026, 11:28:33 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 607579
Run time 2 min 19 sec
CPU time 1 min 10 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 21,383.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.65 MB
Peak swap size 10.06 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Det g�r inte att k�ra (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:25:09 (5508): wrapper (7.9.26016): starting
13:25:09 (5508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
13:25:10 (5508): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:25:10 (5508): 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
13:26:38 (5508): C:/Windows/system32/cmd.exe exited; CPU time 70.703125
13:26:38 (5508): app exit status: 0x16
13:26:38 (5508): 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: 1983387 bytes.
Dumping objects ->
{3835567} normal block at 0x000002333A9E9BD0, 48 bytes long.
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{3835556} normal block at 0x000002333A9E98C0, 48 bytes long.
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{3835545} normal block at 0x000002333A9C52A0, 48 bytes long.
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{3835534} normal block at 0x000002333A9C5070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000002333A9C4D60, 48 bytes long.
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{3835492} normal block at 0x000002333C695210, 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) : {3835479} normal block at 0x000002333A9BB020, 8 bytes long.
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{3833965} normal block at 0x000002333A9BAF30, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002333A9C1950, 260 bytes long.
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{299} normal block at 0x000002333A9B6CC0, 80 bytes long.
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{298} normal block at 0x000002333A9C6130, 16 bytes long.
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{297} normal block at 0x000002333A9C6360, 16 bytes long.
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{296} normal block at 0x000002333A9BEBD0, 32 bytes long.
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{295} normal block at 0x000002333A9C6090, 16 bytes long.
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{294} normal block at 0x000002333A9C6630, 16 bytes long.
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{293} normal block at 0x000002333A9C5FF0, 16 bytes long.
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{292} normal block at 0x000002333A9C5FA0, 16 bytes long.
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{291} normal block at 0x000002333A9C4C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002333A9C6270, 16 bytes long.
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{289} normal block at 0x000002333A9BEB70, 32 bytes long.
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{288} normal block at 0x000002333A9C5DC0, 16 bytes long.
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{286} normal block at 0x000002333A9C5E10, 16 bytes long.
 Data: <&#248;&#146;&#155;:3           > F8 92 9B 3A 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002333A9C6450, 16 bytes long.
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{284} normal block at 0x000002333A9C61D0, 16 bytes long.
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{283} normal block at 0x000002333A9C6770, 16 bytes long.
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{282} normal block at 0x000002333A9C5AF0, 16 bytes long.
 Data: <X&#146;&#155;:3           > 58 92 9B 3A 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002333A9BE570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002333A9C6400, 16 bytes long.
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{279} normal block at 0x000002333A9B9230, 320 bytes long.
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{278} normal block at 0x000002333A9C5AA0, 16 bytes long.
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{277} normal block at 0x000002333A9C6540, 16 bytes long.
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{276} normal block at 0x000002333A9BF050, 32 bytes long.
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{275} normal block at 0x000002333A9C6680, 16 bytes long.
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{274} normal block at 0x000002333A9BEF90, 32 bytes long.
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{273} normal block at 0x000002333A9C5D70, 16 bytes long.
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{272} normal block at 0x000002333A9C64F0, 16 bytes long.
 Data: < k&#156;:3           > 20 6B 9C 3A 33 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002333A9C6310, 16 bytes long.
 Data: <&#248;j&#156;:3           > F8 6A 9C 3A 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002333A9C6720, 16 bytes long.
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{269} normal block at 0x000002333A9C5D20, 16 bytes long.
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{268} normal block at 0x000002333A9C5C30, 16 bytes long.
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{266} normal block at 0x000002333A9C6180, 16 bytes long.
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{265} normal block at 0x000002333A9C4EB0, 40 bytes long.
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{264} normal block at 0x000002333A9C60E0, 16 bytes long.
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{263} normal block at 0x000002333A9C6950, 16 bytes long.
 Data: <8j&#156;:3           > 38 6A 9C 3A 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002333A9BE870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002333A9C69A0, 16 bytes long.
 Data: < j&#156;:3           > 10 6A 9C 3A 33 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002333A9C6A10, 992 bytes long.
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{96} normal block at 0x000002333A9BED50, 32 bytes long.
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{95} normal block at 0x000002333A9BAD00, 16 bytes long.
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{94} normal block at 0x000002333A9AFF30, 40 bytes long.
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{73} normal block at 0x000002333A9BAB20, 16 bytes long.
 Data: < &#234;&#139; &#246;           > 80 EA 8B 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002333A9BB1B0, 16 bytes long.
 Data: <@&#233;&#139; &#246;           > 40 E9 8B 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002333A9BA8F0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 88 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002333A9BAE90, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 88 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002333A9BB160, 16 bytes long.
 Data: <P   &#246;           > 50 04 88 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002333A9BAC60, 16 bytes long.
 Data: <0   &#246;           > 30 04 88 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002333A9BAC10, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 88 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002333A9BAF80, 16 bytes long.
 Data: <    &#246;           > 10 04 88 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002333A9BA5D0, 16 bytes long.
 Data: <p   &#246;           > 70 04 88 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002333A9BACB0, 16 bytes long.
 Data: < &#192;&#134; &#246;           > 18 C0 86 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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