Task 38643409

Name shp2_A20_A18_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6397_1
Workunit 31589718
Created 7 May 2026, 13:35:39 UTC
Sent 7 May 2026, 13:35:43 UTC
Report deadline 12 May 2026, 13:35:43 UTC
Received 7 May 2026, 17:11:50 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 613873
Run time 3 hours 17 min 56 sec
CPU time 3 hours 14 min 11 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 920.64 MB
Peak swap size 7.56 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:53:05 (17048): wrapper (7.9.26016): starting
15:53:05 (17048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
15:53:07 (17048): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:53:07 (17048): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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
19:09:53 (17048): C:/Windows/system32/cmd.exe exited; CPU time 11651.578125
19:09:53 (17048): app exit status: 0x16
19:09:53 (17048): 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: 185993341 bytes.
Dumping objects ->
{3835214} normal block at 0x0000021E2BFE1250, 48 bytes long.
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{3835203} normal block at 0x0000021E2BFE1560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000021E2BFE0E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x0000021E2BFE0DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000021E2BFE0D80, 48 bytes long.
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{3835139} normal block at 0x0000021E2C0D5650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x0000021E2A5500C0, 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) : {3835125} normal block at 0x0000021E2A4F8A60, 8 bytes long.
 Data: <  M*    > 00 00 4D 2A 1E 02 00 00 
{3834527} normal block at 0x0000021E2A550190, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000021E2A4F8CE0, 8 bytes long.
 Data: <&#176;H ,    > B0 48 16 2C 1E 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021E2A503B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021E2A4EB0F0, 80 bytes long.
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{288} normal block at 0x0000021E2A505350, 16 bytes long.
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{287} normal block at 0x0000021E2A504BD0, 16 bytes long.
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{286} normal block at 0x0000021E2A4FEAB0, 32 bytes long.
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{285} normal block at 0x0000021E2A505530, 16 bytes long.
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{284} normal block at 0x0000021E2A505670, 16 bytes long.
 Data: <P]P*            > 50 5D 50 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021E2A5051C0, 16 bytes long.
 Data: <(]P*            > 28 5D 50 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021E2A505170, 16 bytes long.
 Data: < ]P*            > 00 5D 50 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021E2A4FCCE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000021E2A504B30, 16 bytes long.
 Data: <([N*            > 28 5B 4E 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021E2A4FEA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000021E2A504C70, 16 bytes long.
 Data: < [N*            > 00 5B 4E 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021E2A505300, 16 bytes long.
 Data: <&#216;ZN*            > D8 5A 4E 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021E2A5050D0, 16 bytes long.
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{274} normal block at 0x0000021E2A505A30, 16 bytes long.
 Data: < ZN*            > 88 5A 4E 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021E2A505030, 16 bytes long.
 Data: <`ZN*            > 60 5A 4E 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021E2A505850, 16 bytes long.
 Data: <8ZN*            > 38 5A 4E 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021E2A4FE510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000021E2A5059E0, 16 bytes long.
 Data: < ZN*            > 10 5A 4E 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021E2A4E5A10, 320 bytes long.
 Data: <&#224;YP*     &#229;O*    > E0 59 50 2A 1E 02 00 00 10 E5 4F 2A 1E 02 00 00 
{268} normal block at 0x0000021E2A504D10, 16 bytes long.
 Data: <&#224;\P*            > E0 5C 50 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021E2A5054E0, 16 bytes long.
 Data: <&#184;\P*            > B8 5C 50 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021E2A4FE6F0, 32 bytes long.
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{265} normal block at 0x0000021E2A504AE0, 16 bytes long.
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{264} normal block at 0x0000021E2A4FDFD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000021E2A504F40, 16 bytes long.
 Data: <&#216;[P*            > D8 5B 50 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021E2A504F90, 16 bytes long.
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{261} normal block at 0x0000021E2A505490, 16 bytes long.
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{260} normal block at 0x0000021E2A505990, 16 bytes long.
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{259} normal block at 0x0000021E2A504EF0, 16 bytes long.
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{258} normal block at 0x0000021E2A504E00, 16 bytes long.
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{256} normal block at 0x0000021E2A5053A0, 16 bytes long.
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{255} normal block at 0x0000021E2A4FD060, 40 bytes long.
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{254} normal block at 0x0000021E2A504B80, 16 bytes long.
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{253} normal block at 0x0000021E2A504E50, 16 bytes long.
 Data: <&#200;ZP*            > C8 5A 50 2A 1E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021E2A4FECF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000021E2A5056C0, 16 bytes long.
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{250} normal block at 0x0000021E2A505AA0, 992 bytes long.
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{86} normal block at 0x0000021E2A4FDF10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000021E2A4F81A0, 16 bytes long.
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{84} normal block at 0x0000021E2A4FCF10, 40 bytes long.
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{63} normal block at 0x0000021E2A4F8970, 16 bytes long.
 Data: < &#234;&#130; &#246;           > 80 EA 82 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021E2A4F8510, 16 bytes long.
 Data: <@&#233;&#130; &#246;           > 40 E9 82 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021E2A4F8150, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021E2A4F80B0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021E2A4F8420, 16 bytes long.
 Data: <P   &#246;           > 50 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021E2A4F8BA0, 16 bytes long.
 Data: <0   &#246;           > 30 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021E2A4F7F70, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021E2A4F8290, 16 bytes long.
 Data: <    &#246;           > 10 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021E2A4F8B00, 16 bytes long.
 Data: <p   &#246;           > 70 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021E2A4F8E20, 16 bytes long.
 Data: < &#192;} &#246;           > 18 C0 7D 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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