Task 38644134

Name shp2_A20_A09_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5018_5
Workunit 31589693
Created 8 May 2026, 5:26:09 UTC
Sent 8 May 2026, 5:26:15 UTC
Report deadline 13 May 2026, 5:26:15 UTC
Received 8 May 2026, 5:31:05 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 649098
Run time 2 min 58 sec
CPU time 1 min 46 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.36 MB
Peak swap size 19.33 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:27:04 (17584): wrapper (7.9.26016): starting
07:27:04 (17584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
07:27:06 (17584): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:27:06 (17584): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\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
07:29:18 (17584): C:/Windows/system32/cmd.exe exited; CPU time 106.562500
07:29:18 (17584): app exit status: 0x16
07:29:18 (17584): 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: 2584561 bytes.
Dumping objects ->
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{3835229} normal block at 0x0000028F2F2AD9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000028F2D304D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000028F2D304F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000028F2D304D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000028F2F2FBC40, 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) : {3835152} normal block at 0x0000028F2D2FD570, 8 bytes long.
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{3833949} normal block at 0x0000028F2D2FE290, 8 bytes long.
 Data: <&#224;&#213;.-    > E0 D5 2E 2D 8F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000028F2D2EFDA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028F2D2EEB40, 80 bytes long.
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{290} normal block at 0x0000028F2D306430, 16 bytes long.
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{289} normal block at 0x0000028F2D3058F0, 16 bytes long.
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{288} normal block at 0x0000028F2D301190, 32 bytes long.
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{287} normal block at 0x0000028F2D305E90, 16 bytes long.
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{286} normal block at 0x0000028F2D306340, 16 bytes long.
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{285} normal block at 0x0000028F2D306110, 16 bytes long.
 Data: <hj0-            > 68 6A 30 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028F2D3058A0, 16 bytes long.
 Data: <@j0-            > 40 6A 30 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028F2D304FB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000028F2D305BC0, 16 bytes long.
 Data: <  /-            > 18 20 2F 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028F2D3010D0, 32 bytes long.
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{280} normal block at 0x0000028F2D305E40, 16 bytes long.
 Data: <&#240; /-            > F0 1F 2F 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028F2D305990, 16 bytes long.
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{277} normal block at 0x0000028F2D305800, 16 bytes long.
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{276} normal block at 0x0000028F2D306250, 16 bytes long.
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{275} normal block at 0x0000028F2D305DF0, 16 bytes long.
 Data: <P /-            > 50 1F 2F 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028F2D305A80, 16 bytes long.
 Data: <( /-            > 28 1F 2F 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028F2D301130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000028F2D305760, 16 bytes long.
 Data: <  /-            > 00 1F 2F 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028F2D2F1F00, 320 bytes long.
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{270} normal block at 0x0000028F2D305DA0, 16 bytes long.
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{269} normal block at 0x0000028F2D306070, 16 bytes long.
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{268} normal block at 0x0000028F2D300A70, 32 bytes long.
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{267} normal block at 0x0000028F2D305CB0, 16 bytes long.
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{266} normal block at 0x0000028F2D301370, 32 bytes long.
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{265} normal block at 0x0000028F2D305710, 16 bytes long.
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{264} normal block at 0x0000028F2D306020, 16 bytes long.
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{263} normal block at 0x0000028F2D306570, 16 bytes long.
 Data: <&#200;h0-            > C8 68 30 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028F2D305850, 16 bytes long.
 Data: <&#160;h0-            > A0 68 30 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028F2D305940, 16 bytes long.
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{260} normal block at 0x0000028F2D305FD0, 16 bytes long.
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{258} normal block at 0x0000028F2D3057B0, 16 bytes long.
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{257} normal block at 0x0000028F2D305020, 40 bytes long.
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{256} normal block at 0x0000028F2D3056C0, 16 bytes long.
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{255} normal block at 0x0000028F2D305D50, 16 bytes long.
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{254} normal block at 0x0000028F2D300F50, 32 bytes long.
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{253} normal block at 0x0000028F2D305C10, 16 bytes long.
 Data: <&#224;g0-            > E0 67 30 2D 8F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028F2D3067E0, 992 bytes long.
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{88} normal block at 0x0000028F2D301310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000028F2D2FDDE0, 16 bytes long.
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{86} normal block at 0x0000028F2D2EDDD0, 40 bytes long.
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{65} normal block at 0x0000028F2D2FDE30, 16 bytes long.
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{64} normal block at 0x0000028F2D2FD4D0, 16 bytes long.
 Data: <@&#233;: &#246;           > 40 E9 3A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028F2D2FD930, 16 bytes long.
 Data: <&#248;W7 &#246;           > F8 57 37 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028F2D2FE010, 16 bytes long.
 Data: <&#216;W7 &#246;           > D8 57 37 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028F2D2FE150, 16 bytes long.
 Data: <P 7 &#246;           > 50 04 37 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028F2D2FDD90, 16 bytes long.
 Data: <0 7 &#246;           > 30 04 37 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028F2D2FDA20, 16 bytes long.
 Data: <&#224; 7 &#246;           > E0 02 37 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028F2D2FD6B0, 16 bytes long.
 Data: <  7 &#246;           > 10 04 37 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028F2D2FD430, 16 bytes long.
 Data: <p 7 &#246;           > 70 04 37 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028F2D2FE1F0, 16 bytes long.
 Data: < &#192;5 &#246;           > 18 C0 35 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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