Task 38643242

Name shp2_A08_A02_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6270_3
Workunit 31589628
Created 7 May 2026, 11:30:13 UTC
Sent 7 May 2026, 11:30:19 UTC
Report deadline 12 May 2026, 11:30:19 UTC
Received 8 May 2026, 13:13:52 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 551055
Run time 18 min 55 sec
CPU time 17 min 42 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,342.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 876.94 MB
Peak swap size 8.38 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:52:35 (48024): wrapper (7.9.26016): starting
06:52:35 (48024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
06:52:57 (48024): Library/usr/bin/tar.exe exited; CPU time 0.562500
06:52:57 (48024): 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 'J:\BOINC_Data\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 'J:\BOINC_Data\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 "J:\BOINC_Data\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "J:\BOINC_Data\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "J:\BOINC_Data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "J:\BOINC_Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "J:\BOINC_Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "J:\BOINC_Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "J:\BOINC_Data\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "J:\BOINC_Data\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "J:\BOINC_Data\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
07:12:00 (48024): C:/Windows/system32/cmd.exe exited; CPU time 1061.671875
07:12:00 (48024): app exit status: 0x16
07:12:00 (48024): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 20318035 bytes.
Dumping objects ->
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{3835195} normal block at 0x0000028BA8639270, 32 bytes long.
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{3835184} normal block at 0x0000028BA86383D0, 32 bytes long.
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{3835173} normal block at 0x0000028BA86387F0, 32 bytes long.
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{3835162} normal block at 0x0000028BA8637E30, 32 bytes long.
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{3835131} normal block at 0x0000028BA69870E0, 48 bytes long.
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..\api\boinc_api.cpp(309) : {3835118} normal block at 0x0000028BA697DB80, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000028BA6970950, 260 bytes long.
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{289} normal block at 0x0000028BA69871C0, 48 bytes long.
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{288} normal block at 0x0000028BA6987EF0, 16 bytes long.
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{287} normal block at 0x0000028BA6981E30, 32 bytes long.
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{286} normal block at 0x0000028BA6987CC0, 16 bytes long.
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{284} normal block at 0x0000028BA6987950, 16 bytes long.
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{283} normal block at 0x0000028BA6987400, 16 bytes long.
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{282} normal block at 0x0000028BA6987BD0, 16 bytes long.
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{281} normal block at 0x0000028BA6987B30, 16 bytes long.
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{280} normal block at 0x0000028BA69873B0, 16 bytes long.
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{279} normal block at 0x0000028BA6981050, 32 bytes long.
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{278} normal block at 0x0000028BA6987E50, 16 bytes long.
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{275} normal block at 0x0000028BA6987B80, 16 bytes long.
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{274} normal block at 0x0000028BA6981590, 32 bytes long.
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{273} normal block at 0x0000028BA6987EA0, 16 bytes long.
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{271} normal block at 0x0000028BA6987900, 16 bytes long.
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{270} normal block at 0x0000028BA6988210, 16 bytes long.
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{264} normal block at 0x0000028BA6987D10, 16 bytes long.
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{260} normal block at 0x0000028BA6981DD0, 32 bytes long.
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{259} normal block at 0x0000028BA6988120, 16 bytes long.
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{71} normal block at 0x0000028BA697D130, 16 bytes long.
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{68} normal block at 0x0000028BA697D810, 16 bytes long.
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{67} normal block at 0x0000028BA697D6D0, 16 bytes long.
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{66} normal block at 0x0000028BA697DB30, 16 bytes long.
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{65} normal block at 0x0000028BA697D5E0, 16 bytes long.
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{64} normal block at 0x0000028BA697D590, 16 bytes long.
 Data: <  &#217;B&#247;           > 10 04 D9 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028BA697DEF0, 16 bytes long.
 Data: <p &#217;B&#247;           > 70 04 D9 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028BA697D2C0, 16 bytes long.
 Data: < &#192;&#215;B&#247;           > 18 C0 D7 42 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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