Task 38629126

Name cdk8_A07_A15_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9843_3
Workunit 31577236
Created 25 Apr 2026, 1:15:15 UTC
Sent 25 Apr 2026, 1:15:34 UTC
Report deadline 30 Apr 2026, 1:15:34 UTC
Received 25 Apr 2026, 4:52:27 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652159
Run time 3 min 24 sec
CPU time 1 min 19 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 53,461.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 867.05 MB
Peak swap size 7.06 GB
Peak disk usage 1.42 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>
07:48:27 (28072): wrapper (7.9.26016): starting
07:48:27 (28072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
07:48:31 (28072): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:48:31 (28072): 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\19\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\19\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\19\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\19\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\19\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\19\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
07:50:21 (28072): C:/Windows/system32/cmd.exe exited; CPU time 79.390625
07:50:21 (28072): app exit status: 0x16
07:50:21 (28072): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 1720777 bytes.
Dumping objects ->
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{3835621} normal block at 0x0000021E682A6810, 48 bytes long.
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{3835610} normal block at 0x0000021E682A6730, 48 bytes long.
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{3835599} normal block at 0x0000021E682A66C0, 48 bytes long.
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{3835588} normal block at 0x0000021E682A6110, 48 bytes long.
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{3835557} normal block at 0x0000021E69ED75C0, 64 bytes long.
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{3835546} normal block at 0x0000021E69EEF6E0, 102 bytes long.
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..\api\boinc_api.cpp(309) : {3835543} normal block at 0x0000021E6829D800, 8 bytes long.
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{3834728} normal block at 0x0000021E69EEF210, 102 bytes long.
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{3833955} normal block at 0x0000021E6829DA80, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021E68292330, 260 bytes long.
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{289} normal block at 0x0000021E682A7050, 16 bytes long.
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{288} normal block at 0x0000021E682A6AB0, 16 bytes long.
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{287} normal block at 0x0000021E682A6CE0, 16 bytes long.
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{286} normal block at 0x0000021E682A6570, 48 bytes long.
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{285} normal block at 0x0000021E682A7410, 16 bytes long.
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{284} normal block at 0x0000021E6829F420, 32 bytes long.
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{283} normal block at 0x0000021E682A7870, 16 bytes long.
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{280} normal block at 0x0000021E682A6A60, 16 bytes long.
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{279} normal block at 0x0000021E682A75F0, 16 bytes long.
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{278} normal block at 0x0000021E682A6BA0, 16 bytes long.
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{277} normal block at 0x0000021E682A7460, 16 bytes long.
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{276} normal block at 0x0000021E6829F9C0, 32 bytes long.
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{275} normal block at 0x0000021E682A6A10, 16 bytes long.
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{274} normal block at 0x0000021E68290270, 320 bytes long.
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{273} normal block at 0x0000021E682A7690, 16 bytes long.
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{272} normal block at 0x0000021E682A7000, 16 bytes long.
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{271} normal block at 0x0000021E6829FA20, 32 bytes long.
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{268} normal block at 0x0000021E682A69C0, 16 bytes long.
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{267} normal block at 0x0000021E682A74B0, 16 bytes long.
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{65} normal block at 0x0000021E6829DAD0, 16 bytes long.
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{64} normal block at 0x0000021E6829DA30, 16 bytes long.
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{63} normal block at 0x0000021E6829D210, 16 bytes long.
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{62} normal block at 0x0000021E6829DF30, 16 bytes long.
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{61} normal block at 0x0000021E6829DE90, 16 bytes long.
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{60} normal block at 0x0000021E6829D9E0, 16 bytes long.
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{59} normal block at 0x0000021E6829D120, 16 bytes long.
 Data: < &#192;&#137;&#134;&#247;           > 18 C0 89 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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