Task 38643514

Name shp2_A20_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1894_3
Workunit 31589724
Created 7 May 2026, 15:07:18 UTC
Sent 7 May 2026, 15:07:26 UTC
Report deadline 12 May 2026, 15:07:26 UTC
Received 7 May 2026, 16:03:33 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 639838
Run time 41 min 31 sec
CPU time 39 min 21 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,507.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 872.86 MB
Peak swap size 13.09 GB
Peak disk usage 2.82 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:21:56 (36412): wrapper (7.9.26016): starting
11:21:56 (36412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
11:21:59 (36412): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:21:59 (36412): 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
12:02:04 (36412): C:/Windows/system32/cmd.exe exited; CPU time 2361.890625
12:02:04 (36412): app exit status: 0x16
12:02:04 (36412): 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: 47922235 bytes.
Dumping objects ->
{3835463} normal block at 0x000002203EB1B200, 48 bytes long.
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{3835452} normal block at 0x000002203EB1B5F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000002203EB1B040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x000002203EB1B9E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000002203EB1AF60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x000002203EB1A8F0, 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) : {3835375} normal block at 0x000002203EAEDB40, 8 bytes long.
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{3833961} normal block at 0x000002203EAEDE60, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002203EAE09B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002203EAE22A0, 80 bytes long.
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{296} normal block at 0x000002203EAF63D0, 16 bytes long.
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{295} normal block at 0x000002203EAF5B10, 16 bytes long.
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{294} normal block at 0x000002203EAF0BF0, 32 bytes long.
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{293} normal block at 0x000002203EAF5CA0, 16 bytes long.
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{292} normal block at 0x000002203EAF6010, 16 bytes long.
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{291} normal block at 0x000002203EAF6330, 16 bytes long.
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{290} normal block at 0x000002203EAF5D40, 16 bytes long.
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{289} normal block at 0x000002203EAF08D0, 48 bytes long.
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{288} normal block at 0x000002203EAF5F70, 16 bytes long.
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{287} normal block at 0x000002203EAF12B0, 32 bytes long.
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{286} normal block at 0x000002203EAF5FC0, 16 bytes long.
 Data: < &#180;&#173;>            > 90 B4 AD 3E 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002203EAF62E0, 16 bytes long.
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{283} normal block at 0x000002203EAF6290, 16 bytes long.
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{282} normal block at 0x000002203EAF5980, 16 bytes long.
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{281} normal block at 0x000002203EAF5A20, 16 bytes long.
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{280} normal block at 0x000002203EAF5ED0, 16 bytes long.
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{279} normal block at 0x000002203EAF0CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002203EAF5BB0, 16 bytes long.
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{277} normal block at 0x000002203EADB3A0, 320 bytes long.
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{276} normal block at 0x000002203EAF6240, 16 bytes long.
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{275} normal block at 0x000002203EAF6100, 16 bytes long.
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{274} normal block at 0x000002203EAF15B0, 32 bytes long.
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{273} normal block at 0x000002203EAF5480, 16 bytes long.
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{272} normal block at 0x000002203EAF0FB0, 32 bytes long.
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{271} normal block at 0x000002203EAF54D0, 16 bytes long.
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{270} normal block at 0x000002203EAF61F0, 16 bytes long.
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{269} normal block at 0x000002203EAF5700, 16 bytes long.
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{268} normal block at 0x000002203EAF59D0, 16 bytes long.
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{267} normal block at 0x000002203EAF5890, 16 bytes long.
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{266} normal block at 0x000002203EAF5E80, 16 bytes long.
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{264} normal block at 0x000002203EAF5CF0, 16 bytes long.
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{263} normal block at 0x000002203EAF0470, 40 bytes long.
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{262} normal block at 0x000002203EAF5E30, 16 bytes long.
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{261} normal block at 0x000002203EAF5660, 16 bytes long.
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{260} normal block at 0x000002203EAF1190, 32 bytes long.
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{259} normal block at 0x000002203EAF61A0, 16 bytes long.
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{258} normal block at 0x000002203EAF6440, 992 bytes long.
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{94} normal block at 0x000002203EAF0F50, 32 bytes long.
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{93} normal block at 0x000002203EAED190, 16 bytes long.
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{92} normal block at 0x000002203EAF05C0, 40 bytes long.
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{71} normal block at 0x000002203EAEDAF0, 16 bytes long.
 Data: < &#234; :&#247;           > 80 EA 1D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002203EAED730, 16 bytes long.
 Data: <@&#233; :&#247;           > 40 E9 1D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002203EAEDBE0, 16 bytes long.
 Data: <&#248;W :&#247;           > F8 57 1A 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002203EAED0A0, 16 bytes long.
 Data: <&#216;W :&#247;           > D8 57 1A 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002203EAED050, 16 bytes long.
 Data: <P  :&#247;           > 50 04 1A 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002203EAED370, 16 bytes long.
 Data: <0  :&#247;           > 30 04 1A 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002203EAED410, 16 bytes long.
 Data: <&#224;  :&#247;           > E0 02 1A 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002203EAED780, 16 bytes long.
 Data: <   :&#247;           > 10 04 1A 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002203EAED550, 16 bytes long.
 Data: <p  :&#247;           > 70 04 1A 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002203EAED690, 16 bytes long.
 Data: < &#192; :&#247;           > 18 C0 18 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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