Task 38644730

Name shp2_A26_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3792_7
Workunit 31589772
Created 9 May 2026, 9:51:24 UTC
Sent 9 May 2026, 9:51:30 UTC
Report deadline 14 May 2026, 9:51:30 UTC
Received 10 May 2026, 19:14:11 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 400693
Run time 2 hours 24 min 18 sec
CPU time 2 hours 17 min 31 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 4,172.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 841.44 MB
Peak swap size 3.79 GB
Peak disk usage 3.99 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
18:53:14 (9724): wrapper (7.9.26016): starting
18:53:14 (9724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
18:53:18 (9724): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:53:18 (9724): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\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
21:13:45 (9724): C:/Windows/system32/cmd.exe exited; CPU time 8251.187500
21:13:45 (9724): app exit status: 0x16
21:13:45 (9724): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 93230901 bytes.
Dumping objects ->
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{3835121} normal block at 0x000002684A1D0CD0, 48 bytes long.
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{3835110} normal block at 0x000002684A1D18A0, 48 bytes long.
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{3835099} normal block at 0x000002684A1D0FE0, 48 bytes long.
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{3835088} normal block at 0x000002684A1D0B10, 48 bytes long.
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{3835046} normal block at 0x00000268487ECA50, 145 bytes long.
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..\api\boinc_api.cpp(309) : {3835043} normal block at 0x0000026848796C70, 8 bytes long.
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{3834495} normal block at 0x00000268487EDA90, 145 bytes long.
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{3833955} normal block at 0x00000268487975D0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000268487A18C0, 260 bytes long.
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{294} normal block at 0x00000268487860D0, 80 bytes long.
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{292} normal block at 0x00000268487A2C70, 16 bytes long.
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{291} normal block at 0x000002684879C060, 32 bytes long.
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{290} normal block at 0x00000268487A2BD0, 16 bytes long.
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{289} normal block at 0x00000268487A3260, 16 bytes long.
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{288} normal block at 0x00000268487A2B80, 16 bytes long.
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{287} normal block at 0x00000268487A3210, 16 bytes long.
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{286} normal block at 0x000002684879DC80, 48 bytes long.
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{285} normal block at 0x00000268487A2B30, 16 bytes long.
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{284} normal block at 0x000002684879BBE0, 32 bytes long.
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{283} normal block at 0x00000268487A2A90, 16 bytes long.
 Data: <@`xHh           > 40 60 78 48 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000268487A31C0, 16 bytes long.
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{280} normal block at 0x00000268487A34E0, 16 bytes long.
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{279} normal block at 0x00000268487A2E50, 16 bytes long.
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{278} normal block at 0x00000268487A33F0, 16 bytes long.
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{277} normal block at 0x00000268487A2C20, 16 bytes long.
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{276} normal block at 0x000002684879BEE0, 32 bytes long.
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{275} normal block at 0x00000268487A3170, 16 bytes long.
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{274} normal block at 0x0000026848785F50, 320 bytes long.
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{273} normal block at 0x00000268487A2950, 16 bytes long.
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{272} normal block at 0x00000268487A2E00, 16 bytes long.
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{271} normal block at 0x000002684879C6C0, 32 bytes long.
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{270} normal block at 0x00000268487A2AE0, 16 bytes long.
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{269} normal block at 0x000002684879BA60, 32 bytes long.
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{268} normal block at 0x00000268487A3710, 16 bytes long.
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{267} normal block at 0x00000268487A2860, 16 bytes long.
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{266} normal block at 0x00000268487A3760, 16 bytes long.
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{263} normal block at 0x00000268487A3030, 16 bytes long.
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{260} normal block at 0x000002684879DBA0, 40 bytes long.
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{259} normal block at 0x00000268487A2A40, 16 bytes long.
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{258} normal block at 0x00000268487A33A0, 16 bytes long.
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{257} normal block at 0x000002684879B8E0, 32 bytes long.
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{256} normal block at 0x00000268487A30D0, 16 bytes long.
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{91} normal block at 0x000002684879C4E0, 32 bytes long.
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{90} normal block at 0x0000026848797760, 16 bytes long.
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{89} normal block at 0x000002684879D6D0, 40 bytes long.
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{66} normal block at 0x0000026848797440, 16 bytes long.
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{65} normal block at 0x0000026848797580, 16 bytes long.
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{64} normal block at 0x00000268487969F0, 16 bytes long.
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{63} normal block at 0x0000026848797170, 16 bytes long.
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{62} normal block at 0x00000268487973F0, 16 bytes long.
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{61} normal block at 0x0000026848797850, 16 bytes long.
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{60} normal block at 0x0000026848796DB0, 16 bytes long.
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{59} normal block at 0x0000026848797030, 16 bytes long.
 Data: < &#192;&#247;&#135;&#247;           > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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