Task 38643056

Name shp2_A17_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6141_0
Workunit 31589675
Created 7 May 2026, 10:40:54 UTC
Sent 7 May 2026, 10:40:58 UTC
Report deadline 12 May 2026, 10:40:58 UTC
Received 7 May 2026, 12:59:41 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 590887
Run time 2 hours 16 min 25 sec
CPU time 2 hours 12 min 4 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,980.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 871.92 MB
Peak swap size 5.53 GB
Peak disk usage 3.09 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>
05:43:22 (24108): wrapper (7.9.26016): starting
05:43:22 (24108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
05:43:26 (24108): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:43:26 (24108): 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 'E:\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 'E:\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 "E:\ProgramData\BOINC\slots\11\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "E:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "E:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "E:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\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 "E:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\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
07:57:59 (24108): C:/Windows/system32/cmd.exe exited; CPU time 7924.125000
07:57:59 (24108): app exit status: 0x16
07:57:59 (24108): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 126092081 bytes.
Dumping objects ->
{3835288} normal block at 0x000001F96AEDA570, 48 bytes long.
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{3835277} normal block at 0x000001F96AEDA260, 48 bytes long.
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{3835266} normal block at 0x000001F96AEDA2D0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835255} normal block at 0x000001F96AEDAA40, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000001F96AED9D20, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835213} normal block at 0x000001F96CC55E20, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001F96AF01A20, 141 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) : {3835199} normal block at 0x000001F96AEAB3D0, 8 bytes long.
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{3834572} normal block at 0x000001F96AF005D0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001F96AEAB2E0, 8 bytes long.
 Data: <&#224;\&#203;l&#249;   > E0 5C CB 6C F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F96AEB2A50, 260 bytes long.
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{298} normal block at 0x000001F96AEA6FF0, 80 bytes long.
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{297} normal block at 0x000001F96AEB6B10, 16 bytes long.
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{296} normal block at 0x000001F96AEB7380, 16 bytes long.
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{295} normal block at 0x000001F96AEAFCA0, 32 bytes long.
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{294} normal block at 0x000001F96AEB6CF0, 16 bytes long.
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{293} normal block at 0x000001F96AEB6A70, 16 bytes long.
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{292} normal block at 0x000001F96AEB6980, 16 bytes long.
 Data: <&#248;x&#235;j&#249;           > F8 78 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F96AEB72E0, 16 bytes long.
 Data: <&#208;x&#235;j&#249;           > D0 78 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F96AEB19A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F96AEB6890, 16 bytes long.
 Data: <&#200; &#235;j&#249;           > C8 10 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F96AEAF580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F96AEB6840, 16 bytes long.
 Data: <&#160; &#235;j&#249;           > A0 10 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F96AEB6D90, 16 bytes long.
 Data: <x &#235;j&#249;           > 78 10 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F96AEB7150, 16 bytes long.
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{283} normal block at 0x000001F96AEB6930, 16 bytes long.
 Data: <( &#235;j&#249;           > 28 10 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F96AEB7330, 16 bytes long.
 Data: <  &#235;j&#249;           > 00 10 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F96AEB66B0, 16 bytes long.
 Data: <&#216; &#235;j&#249;           > D8 0F EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F96AEAFC40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F96AEB67F0, 16 bytes long.
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{278} normal block at 0x000001F96AEB0FB0, 320 bytes long.
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{277} normal block at 0x000001F96AEB67A0, 16 bytes long.
 Data: <&#176;x&#235;j&#249;           > B0 78 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F96AEB75B0, 16 bytes long.
 Data: < x&#235;j&#249;           > 88 78 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F96AEAEFE0, 32 bytes long.
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{274} normal block at 0x000001F96AEB6F70, 16 bytes long.
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{273} normal block at 0x000001F96AEAF760, 32 bytes long.
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{272} normal block at 0x000001F96AEB69D0, 16 bytes long.
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{271} normal block at 0x000001F96AEB6CA0, 16 bytes long.
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{270} normal block at 0x000001F96AEB7560, 16 bytes long.
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{269} normal block at 0x000001F96AEB74C0, 16 bytes long.
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{268} normal block at 0x000001F96AEB68E0, 16 bytes long.
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{267} normal block at 0x000001F96AEB7600, 16 bytes long.
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{265} normal block at 0x000001F96AEB6A20, 16 bytes long.
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{264} normal block at 0x000001F96AEB1E00, 40 bytes long.
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{263} normal block at 0x000001F96AEB6750, 16 bytes long.
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{262} normal block at 0x000001F96AEB7470, 16 bytes long.
 Data: < v&#235;j&#249;           > 98 76 EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F96AEAF3A0, 32 bytes long.
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{260} normal block at 0x000001F96AEB6700, 16 bytes long.
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{259} normal block at 0x000001F96AEB7670, 992 bytes long.
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{95} normal block at 0x000001F96AEAFD00, 32 bytes long.
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{94} normal block at 0x000001F96AEAAF20, 16 bytes long.
 Data: <  &#235;j&#249;           > 10 1A EB 6A F9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F96AEB1A10, 40 bytes long.
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{72} normal block at 0x000001F96AEAB6F0, 16 bytes long.
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{71} normal block at 0x000001F96AEAB970, 16 bytes long.
 Data: <@&#233;&#216;f&#247;           > 40 E9 D8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F96AEAB7E0, 16 bytes long.
 Data: <&#248;W&#213;f&#247;           > F8 57 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F96AEAADE0, 16 bytes long.
 Data: <&#216;W&#213;f&#247;           > D8 57 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F96AEAB4C0, 16 bytes long.
 Data: <P &#213;f&#247;           > 50 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F96AEAB790, 16 bytes long.
 Data: <0 &#213;f&#247;           > 30 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F96AEABA60, 16 bytes long.
 Data: <&#224; &#213;f&#247;           > E0 02 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F96AEAB100, 16 bytes long.
 Data: <  &#213;f&#247;           > 10 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F96AEABCE0, 16 bytes long.
 Data: <p &#213;f&#247;           > 70 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F96AEABC40, 16 bytes long.
 Data: < &#192;&#211;f&#247;           > 18 C0 D3 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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