Task 38630471

Name MCL1_RE_A23_A40_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND7040_0
Workunit 31579743
Created 25 Apr 2026, 13:28:20 UTC
Sent 25 Apr 2026, 13:28:30 UTC
Report deadline 30 Apr 2026, 13:28:30 UTC
Received 25 Apr 2026, 20:28:29 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652229
Run time 1 hours 22 min 34 sec
CPU time 1 hours 21 min 28 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 59,039.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 573.23 MB
Peak swap size 9.75 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:04:50 (16136): wrapper (7.9.26016): starting
21:04:50 (16136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A40_0.pdb
QB_A23_A40_0.xml
QB_A23_A40.inpcrd
QB_A23_A40_input.yaml
QB_A23_A40.pdb
QB_A23_A40.prmtop
QB_A23_A40_sys.xml
run.bat
run.sh
21:04:51 (16136): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:04:51 (16136): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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
22:26:45 (16136): C:/Windows/system32/cmd.exe exited; CPU time 4888.187500
22:26:45 (16136): app exit status: 0x16
22:26:45 (16136): 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: 61926743 bytes.
Dumping objects ->
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{3835448} normal block at 0x00000233A2715EE0, 48 bytes long.
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{3835437} normal block at 0x00000233A2716030, 48 bytes long.
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{3835426} normal block at 0x00000233A2715FC0, 48 bytes long.
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{3835415} normal block at 0x00000233A2715F50, 48 bytes long.
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{3835384} normal block at 0x00000233A450A910, 64 bytes long.
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{3835373} normal block at 0x00000233A451FB60, 102 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) : {3835370} normal block at 0x00000233A270E930, 8 bytes long.
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{3834652} normal block at 0x00000233A451FF80, 102 bytes long.
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{3833957} normal block at 0x00000233A270E480, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000233A27018D0, 260 bytes long.
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{295} normal block at 0x00000233A2702D00, 80 bytes long.
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{292} normal block at 0x00000233A2711710, 32 bytes long.
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{291} normal block at 0x00000233A2716D70, 16 bytes long.
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{290} normal block at 0x00000233A2716EB0, 16 bytes long.
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{289} normal block at 0x00000233A27165A0, 16 bytes long.
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{288} normal block at 0x00000233A2716CD0, 16 bytes long.
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{287} normal block at 0x00000233A2716110, 48 bytes long.
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{286} normal block at 0x00000233A2716C30, 16 bytes long.
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{285} normal block at 0x00000233A2712010, 32 bytes long.
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{284} normal block at 0x00000233A2716820, 16 bytes long.
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{282} normal block at 0x00000233A2716F50, 16 bytes long.
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{281} normal block at 0x00000233A27167D0, 16 bytes long.
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{280} normal block at 0x00000233A2716550, 16 bytes long.
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{279} normal block at 0x00000233A2716F00, 16 bytes long.
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{278} normal block at 0x00000233A27169B0, 16 bytes long.
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{277} normal block at 0x00000233A2711D70, 32 bytes long.
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{276} normal block at 0x00000233A2716500, 16 bytes long.
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{274} normal block at 0x00000233A2716B40, 16 bytes long.
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{273} normal block at 0x00000233A27164B0, 16 bytes long.
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{272} normal block at 0x00000233A2711CB0, 32 bytes long.
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{269} normal block at 0x00000233A2716460, 16 bytes long.
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{268} normal block at 0x00000233A2717270, 16 bytes long.
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{267} normal block at 0x00000233A2716AF0, 16 bytes long.
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{266} normal block at 0x00000233A2716B90, 16 bytes long.
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{262} normal block at 0x00000233A2716AA0, 16 bytes long.
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{259} normal block at 0x00000233A2716E60, 16 bytes long.
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{258} normal block at 0x00000233A2711650, 32 bytes long.
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{257} normal block at 0x00000233A2716C80, 16 bytes long.
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{91} normal block at 0x00000233A270E8E0, 16 bytes long.
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{69} normal block at 0x00000233A270DE90, 16 bytes long.
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{68} normal block at 0x00000233A270E7F0, 16 bytes long.
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{67} normal block at 0x00000233A270EB60, 16 bytes long.
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{66} normal block at 0x00000233A270E390, 16 bytes long.
 Data: <&#216;W &#156;&#247;           > D8 57 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000233A270E750, 16 bytes long.
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{64} normal block at 0x00000233A270E7A0, 16 bytes long.
 Data: <0  &#156;&#247;           > 30 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000233A270E700, 16 bytes long.
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{62} normal block at 0x00000233A270E0C0, 16 bytes long.
 Data: <   &#156;&#247;           > 10 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000233A270EB10, 16 bytes long.
 Data: <p  &#156;&#247;           > 70 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000233A270DCB0, 16 bytes long.
 Data: < &#192; &#156;&#247;           > 18 C0 0B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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