Task 38643528

Name shp2_A21_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4936_4
Workunit 31589727
Created 7 May 2026, 15:22:14 UTC
Sent 7 May 2026, 15:22:18 UTC
Report deadline 12 May 2026, 15:22:18 UTC
Received 7 May 2026, 15:48:45 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 568641
Run time 12 min 17 sec
CPU time 12 min 17 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,188.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.41 MB
Peak swap size 9.85 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:26:20 (25192): wrapper (7.9.26016): starting
17:26:20 (25192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
17:26:22 (25192): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:26:22 (25192): 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 'D:\ProgramData\BOINC\slots\11\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 'D:\ProgramData\BOINC\slots\11\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 "D:\ProgramData\BOINC\slots\11\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\11\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
17:46:44 (25192): C:/Windows/system32/cmd.exe exited; CPU time 737.078125
17:46:44 (25192): app exit status: 0x16
17:46:44 (25192): 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: 24897675 bytes.
Dumping objects ->
{3835248} normal block at 0x00000276AF0CE430, 48 bytes long.
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{3835237} normal block at 0x00000276AF0CED60, 48 bytes long.
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{3835226} normal block at 0x00000276AF0CE9E0, 48 bytes long.
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{3835215} normal block at 0x00000276AF0CF070, 48 bytes long.
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{3835204} normal block at 0x00000276AD325A90, 48 bytes long.
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{3835173} normal block at 0x00000276AF117810, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835160} normal block at 0x00000276AD31CA70, 8 bytes long.
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{3833965} normal block at 0x00000276AD31C930, 8 bytes long.
 Data: < I &#175;v   > 00 49 1A AF 76 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000276AD3183A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000276AD30FFD0, 80 bytes long.
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{298} normal block at 0x00000276AD327260, 16 bytes long.
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{297} normal block at 0x00000276AD326EA0, 16 bytes long.
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{296} normal block at 0x00000276AD320B30, 32 bytes long.
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{295} normal block at 0x00000276AD3269A0, 16 bytes long.
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{294} normal block at 0x00000276AD327080, 16 bytes long.
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{293} normal block at 0x00000276AD326C70, 16 bytes long.
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{292} normal block at 0x00000276AD326B80, 16 bytes long.
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{291} normal block at 0x00000276AD325C50, 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 0x00000276AD327300, 16 bytes long.
 Data: <  1&#173;v           > 18 10 31 AD 76 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000276AD320830, 32 bytes long.
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{288} normal block at 0x00000276AD326E50, 16 bytes long.
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{286} normal block at 0x00000276AD326B30, 16 bytes long.
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{285} normal block at 0x00000276AD326AE0, 16 bytes long.
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{284} normal block at 0x00000276AD326A40, 16 bytes long.
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{283} normal block at 0x00000276AD326C20, 16 bytes long.
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{282} normal block at 0x00000276AD326FE0, 16 bytes long.
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{281} normal block at 0x00000276AD320290, 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 0x00000276AD3267C0, 16 bytes long.
 Data: <  1&#173;v           > 00 0F 31 AD 76 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000276AD310F00, 320 bytes long.
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{278} normal block at 0x00000276AD326A90, 16 bytes long.
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{277} normal block at 0x00000276AD326E00, 16 bytes long.
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{276} normal block at 0x00000276AD320170, 32 bytes long.
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{275} normal block at 0x00000276AD327120, 16 bytes long.
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{274} normal block at 0x00000276AD3207D0, 32 bytes long.
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{273} normal block at 0x00000276AD3272B0, 16 bytes long.
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{272} normal block at 0x00000276AD327210, 16 bytes long.
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{271} normal block at 0x00000276AD326950, 16 bytes long.
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{270} normal block at 0x00000276AD326CC0, 16 bytes long.
 Data: <&#176;v2&#173;v           > B0 76 32 AD 76 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000276AD3273F0, 16 bytes long.
 Data: < v2&#173;v           > 88 76 32 AD 76 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000276AD326770, 16 bytes long.
 Data: <`v2&#173;v           > 60 76 32 AD 76 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000276AD326BD0, 16 bytes long.
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{265} normal block at 0x00000276AD325E10, 40 bytes long.
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{264} normal block at 0x00000276AD3266D0, 16 bytes long.
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{263} normal block at 0x00000276AD326D60, 16 bytes long.
 Data: < v2&#173;v           > 18 76 32 AD 76 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000276AD31FC90, 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 0x00000276AD326900, 16 bytes long.
 Data: <&#240;u2&#173;v           > F0 75 32 AD 76 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000276AD3275F0, 992 bytes long.
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{96} normal block at 0x00000276AD3202F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000276AD31C8E0, 16 bytes long.
 Data: <&#224;[2&#173;v           > E0 5B 32 AD 76 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000276AD325BE0, 40 bytes long.
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{73} normal block at 0x00000276AD31BDA0, 16 bytes long.
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{72} normal block at 0x00000276AD31BD00, 16 bytes long.
 Data: <@&#233;>Z&#247;           > 40 E9 3E 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000276AD31C250, 16 bytes long.
 Data: <&#248;W;Z&#247;           > F8 57 3B 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000276AD31BD50, 16 bytes long.
 Data: <&#216;W;Z&#247;           > D8 57 3B 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000276AD31C9D0, 16 bytes long.
 Data: <P ;Z&#247;           > 50 04 3B 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000276AD31BC60, 16 bytes long.
 Data: <0 ;Z&#247;           > 30 04 3B 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000276AD31CB60, 16 bytes long.
 Data: <&#224; ;Z&#247;           > E0 02 3B 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000276AD31C890, 16 bytes long.
 Data: <  ;Z&#247;           > 10 04 3B 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000276AD31CB10, 16 bytes long.
 Data: <p ;Z&#247;           > 70 04 3B 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000276AD31C160, 16 bytes long.
 Data: < &#192;9Z&#247;           > 18 C0 39 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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