Task 38612096

Name MCL1_A26_A40_r0_2-QUICO_ATM_OpenFF_MCL1-4-6-RND8480_1
Workunit 31564719
Created 16 Apr 2026, 3:06:36 UTC
Sent 16 Apr 2026, 3:06:50 UTC
Report deadline 21 Apr 2026, 3:06:50 UTC
Received 16 Apr 2026, 12:28:52 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 649126
Run time 59 min 6 sec
CPU time 56 min 29 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,776.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.65 MB
Peak swap size 5.10 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:29:08 (7840): wrapper (7.9.26016): starting
07:29:08 (7840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A40_0.pdb
QB_A26_A40_0.xml
QB_A26_A40.inpcrd
QB_A26_A40_input.yaml
QB_A26_A40.pdb
QB_A26_A40.prmtop
QB_A26_A40_sys.xml
run.bat
run.sh
07:29:09 (7840): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:29:09 (7840): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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
08:27:14 (7840): C:/Windows/system32/cmd.exe exited; CPU time 3389.156250
08:27:14 (7840): app exit status: 0x16
08:27:14 (7840): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 48110759 bytes.
Dumping objects ->
{3835272} normal block at 0x0000025B2255A1A0, 48 bytes long.
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{3835261} normal block at 0x0000025B225598E0, 48 bytes long.
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{3835250} normal block at 0x0000025B22559CD0, 48 bytes long.
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{3835239} normal block at 0x0000025B225347B0, 48 bytes long.
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{3835228} normal block at 0x0000025B22534820, 48 bytes long.
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{3835197} normal block at 0x0000025B24076B30, 64 bytes long.
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{3835186} normal block at 0x0000025B22521B40, 255 bytes long.
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..\api\boinc_api.cpp(309) : {3835183} normal block at 0x0000025B2252D0D0, 8 bytes long.
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{3834574} normal block at 0x0000025B225222C0, 255 bytes long.
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{3833955} normal block at 0x0000025B2252D8A0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000025B22522040, 260 bytes long.
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{294} normal block at 0x0000025B2251E920, 80 bytes long.
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{293} normal block at 0x0000025B225354D0, 16 bytes long.
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{292} normal block at 0x0000025B22535750, 16 bytes long.
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{291} normal block at 0x0000025B22530660, 32 bytes long.
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{290} normal block at 0x0000025B225352F0, 16 bytes long.
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{289} normal block at 0x0000025B225351B0, 16 bytes long.
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{288} normal block at 0x0000025B22535BB0, 16 bytes long.
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{287} normal block at 0x0000025B22535250, 16 bytes long.
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{286} normal block at 0x0000025B225346D0, 48 bytes long.
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{285} normal block at 0x0000025B22535B60, 16 bytes long.
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{284} normal block at 0x0000025B22530900, 32 bytes long.
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{283} normal block at 0x0000025B22535390, 16 bytes long.
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{281} normal block at 0x0000025B22534FD0, 16 bytes long.
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{280} normal block at 0x0000025B225358E0, 16 bytes long.
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{279} normal block at 0x0000025B22535F20, 16 bytes long.
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{278} normal block at 0x0000025B22535610, 16 bytes long.
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{277} normal block at 0x0000025B22535110, 16 bytes long.
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{276} normal block at 0x0000025B22530C00, 32 bytes long.
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{275} normal block at 0x0000025B22535B10, 16 bytes long.
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{274} normal block at 0x0000025B225212B0, 320 bytes long.
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{273} normal block at 0x0000025B22535ED0, 16 bytes long.
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{272} normal block at 0x0000025B225352A0, 16 bytes long.
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{271} normal block at 0x0000025B225306C0, 32 bytes long.
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{270} normal block at 0x0000025B22535AC0, 16 bytes long.
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{269} normal block at 0x0000025B22530F60, 32 bytes long.
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{268} normal block at 0x0000025B22535CA0, 16 bytes long.
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{267} normal block at 0x0000025B22535570, 16 bytes long.
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{266} normal block at 0x0000025B22535890, 16 bytes long.
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{265} normal block at 0x0000025B22535480, 16 bytes long.
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{264} normal block at 0x0000025B22535E80, 16 bytes long.
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{263} normal block at 0x0000025B22535200, 16 bytes long.
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{261} normal block at 0x0000025B22535A70, 16 bytes long.
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{260} normal block at 0x0000025B22534970, 40 bytes long.
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{259} normal block at 0x0000025B22535E30, 16 bytes long.
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{258} normal block at 0x0000025B22535A20, 16 bytes long.
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{257} normal block at 0x0000025B225303C0, 32 bytes long.
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{256} normal block at 0x0000025B22535160, 16 bytes long.
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{255} normal block at 0x0000025B22535F90, 992 bytes long.
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{91} normal block at 0x0000025B22530B40, 32 bytes long.
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{90} normal block at 0x0000025B2252DAD0, 16 bytes long.
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{89} normal block at 0x0000025B22534AC0, 40 bytes long.
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{68} normal block at 0x0000025B2252D120, 16 bytes long.
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{67} normal block at 0x0000025B2252CD60, 16 bytes long.
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{66} normal block at 0x0000025B2252D620, 16 bytes long.
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{65} normal block at 0x0000025B2252D990, 16 bytes long.
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{64} normal block at 0x0000025B2252D2B0, 16 bytes long.
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{63} normal block at 0x0000025B2252CD10, 16 bytes long.
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{62} normal block at 0x0000025B2252CCC0, 16 bytes long.
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{61} normal block at 0x0000025B2252D850, 16 bytes long.
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{60} normal block at 0x0000025B2252CE00, 16 bytes long.
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{59} normal block at 0x0000025B2252D9E0, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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