Task 38643465

Name shp2_A22_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2978_6
Workunit 31589742
Created 7 May 2026, 14:35:27 UTC
Sent 7 May 2026, 14:35:34 UTC
Report deadline 12 May 2026, 14:35:34 UTC
Received 7 May 2026, 15:26:10 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631341
Run time 31 min 57 sec
CPU time 31 min 28 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.79 MB
Peak swap size 14.58 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:54:16 (22636): wrapper (7.9.26016): starting
16:54:16 (22636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
16:54:19 (22636): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:54:19 (22636): 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_GPUGRID\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_GPUGRID\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\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
17:24:23 (22636): C:/Windows/system32/cmd.exe exited; CPU time 1888.625000
17:24:23 (22636): app exit status: 0x16
17:24:23 (22636): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 24294369 bytes.
Dumping objects ->
{3835306} normal block at 0x000002AC6068A500, 64 bytes long.
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{3835295} normal block at 0x000002AC5E7652D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000002AC5E765880, 48 bytes long.
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{3835273} normal block at 0x000002AC5E7657A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000002AC5E765570, 48 bytes long.
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{3835231} normal block at 0x000002AC6068BF80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002AC5E78B730, 180 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) : {3835217} normal block at 0x000002AC5E75E400, 8 bytes long.
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{3834592} normal block at 0x000002AC5E78B640, 180 bytes long.
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{3833959} normal block at 0x000002AC5E75E220, 8 bytes long.
 Data: <  x^&#172;   > 90 BD 78 5E AC 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AC5E750D10, 260 bytes long.
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{296} normal block at 0x000002AC5E751D00, 80 bytes long.
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{295} normal block at 0x000002AC5E7660D0, 16 bytes long.
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{294} normal block at 0x000002AC5E766D00, 16 bytes long.
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{293} normal block at 0x000002AC5E75FA60, 32 bytes long.
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{292} normal block at 0x000002AC5E766940, 16 bytes long.
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{291} normal block at 0x000002AC5E766A30, 16 bytes long.
 Data: <&#160;rv^&#172;           > A0 72 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AC5E766080, 16 bytes long.
 Data: <xrv^&#172;           > 78 72 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AC5E7667B0, 16 bytes long.
 Data: <Prv^&#172;           > 50 72 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AC5E765420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002AC5E766440, 16 bytes long.
 Data: <  v^&#172;           > 18 13 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AC5E7604E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002AC5E766F80, 16 bytes long.
 Data: <&#240; v^&#172;           > F0 12 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AC5E7668A0, 16 bytes long.
 Data: <&#200; v^&#172;           > C8 12 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AC5E7663F0, 16 bytes long.
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{281} normal block at 0x000002AC5E766760, 16 bytes long.
 Data: <x v^&#172;           > 78 12 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AC5E766DF0, 16 bytes long.
 Data: <P v^&#172;           > 50 12 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AC5E766EE0, 16 bytes long.
 Data: <( v^&#172;           > 28 12 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AC5E75F9A0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x000002AC5E766490, 16 bytes long.
 Data: <  v^&#172;           > 00 12 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AC5E761200, 320 bytes long.
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{275} normal block at 0x000002AC5E766710, 16 bytes long.
 Data: <0rv^&#172;           > 30 72 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AC5E766800, 16 bytes long.
 Data: < rv^&#172;           > 08 72 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AC5E75FB20, 32 bytes long.
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{272} normal block at 0x000002AC5E7669E0, 16 bytes long.
 Data: <&#224;qv^&#172;           > E0 71 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AC5E75FFA0, 32 bytes long.
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{270} normal block at 0x000002AC5E7661C0, 16 bytes long.
 Data: <(qv^&#172;           > 28 71 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AC5E7663A0, 16 bytes long.
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{268} normal block at 0x000002AC5E7666C0, 16 bytes long.
 Data: <&#216;pv^&#172;           > D8 70 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AC5E766350, 16 bytes long.
 Data: <&#176;pv^&#172;           > B0 70 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AC5E766DA0, 16 bytes long.
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{265} normal block at 0x000002AC5E766620, 16 bytes long.
 Data: <`pv^&#172;           > 60 70 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AC5E766E90, 16 bytes long.
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{262} normal block at 0x000002AC5E765490, 40 bytes long.
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{261} normal block at 0x000002AC5E766850, 16 bytes long.
 Data: <@pv^&#172;           > 40 70 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AC5E766670, 16 bytes long.
 Data: < pv^&#172;           > 18 70 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AC5E75F940, 32 bytes long.
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{258} normal block at 0x000002AC5E7665D0, 16 bytes long.
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{257} normal block at 0x000002AC5E766FF0, 992 bytes long.
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{93} normal block at 0x000002AC5E760720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002AC5E75E090, 16 bytes long.
 Data: <`Rv^&#172;           > 60 52 76 5E AC 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AC5E765260, 40 bytes long.
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{70} normal block at 0x000002AC5E75DDC0, 16 bytes long.
 Data: < &#234;F'&#247;           > 80 EA 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AC5E75DBE0, 16 bytes long.
 Data: <@&#233;F'&#247;           > 40 E9 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AC5E75E360, 16 bytes long.
 Data: <&#248;WC'&#247;           > F8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AC5E75E180, 16 bytes long.
 Data: <&#216;WC'&#247;           > D8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AC5E75E1D0, 16 bytes long.
 Data: <P C'&#247;           > 50 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AC5E75D690, 16 bytes long.
 Data: <0 C'&#247;           > 30 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AC5E75DEB0, 16 bytes long.
 Data: <&#224; C'&#247;           > E0 02 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AC5E75DF50, 16 bytes long.
 Data: <  C'&#247;           > 10 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AC5E75D5F0, 16 bytes long.
 Data: <p C'&#247;           > 70 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AC5E75E310, 16 bytes long.
 Data: < &#192;A'&#247;           > 18 C0 41 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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