Task 38664436

Name test_149-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8833_0
Workunit 31607586
Created 24 Oct 2026, 23:38:23 UTC
Sent 24 Oct 2026, 23:38:27 UTC
Report deadline 29 Oct 2026, 23:38:27 UTC
Received 25 Oct 2026, 11:46:36 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651947
Run time 7 hours 3 min 28 sec
CPU time 7 hours 3 min 28 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.19 MB
Peak swap size 6.72 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:45:15 (6728): wrapper (7.9.26016): starting
00:45:15 (6728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
00:45:22 (6728): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:45:22 (6728): 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
07:45:26 (6728): C:/Windows/system32/cmd.exe exited; CPU time 25408.421875
07:45:26 (6728): app exit status: 0x16
07:45:26 (6728): 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: 277139269 bytes.
Dumping objects ->
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{3835198} normal block at 0x000001E329065720, 48 bytes long.
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{3835187} normal block at 0x000001E3290651E0, 48 bytes long.
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{3835176} normal block at 0x000001E329064E60, 48 bytes long.
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{3835165} normal block at 0x000001E329064DF0, 48 bytes long.
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{3835134} normal block at 0x000001E32AAFC3D0, 64 bytes long.
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{3835123} normal block at 0x000001E32AB5E9B0, 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) : {3835120} normal block at 0x000001E329035C20, 8 bytes long.
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{3834523} normal block at 0x000001E32AB5E010, 102 bytes long.
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{3833945} normal block at 0x000001E329035590, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E329040530, 260 bytes long.
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{289} normal block at 0x000001E329025BF0, 80 bytes long.
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{288} normal block at 0x000001E329041890, 16 bytes long.
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{286} normal block at 0x000001E329036CB0, 32 bytes long.
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{284} normal block at 0x000001E329042060, 16 bytes long.
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{283} normal block at 0x000001E329041B60, 16 bytes long.
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{282} normal block at 0x000001E329041660, 16 bytes long.
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{281} normal block at 0x000001E32903B2A0, 48 bytes long.
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{280} normal block at 0x000001E329041ED0, 16 bytes long.
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{279} normal block at 0x000001E329036C50, 32 bytes long.
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{278} normal block at 0x000001E329041AC0, 16 bytes long.
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{276} normal block at 0x000001E329041570, 16 bytes long.
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{275} normal block at 0x000001E329041D40, 16 bytes long.
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{274} normal block at 0x000001E329041E80, 16 bytes long.
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{273} normal block at 0x000001E329041CF0, 16 bytes long.
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{272} normal block at 0x000001E329041520, 16 bytes long.
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{271} normal block at 0x000001E329036BF0, 32 bytes long.
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{270} normal block at 0x000001E3290417A0, 16 bytes long.
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{268} normal block at 0x000001E329041F20, 16 bytes long.
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{267} normal block at 0x000001E329041A70, 16 bytes long.
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{266} normal block at 0x000001E3290360B0, 32 bytes long.
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{265} normal block at 0x000001E329041A20, 16 bytes long.
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{264} normal block at 0x000001E329036470, 32 bytes long.
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{263} normal block at 0x000001E3290416B0, 16 bytes long.
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{262} normal block at 0x000001E3290421A0, 16 bytes long.
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{261} normal block at 0x000001E329042240, 16 bytes long.
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{260} normal block at 0x000001E329041B10, 16 bytes long.
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{259} normal block at 0x000001E3290418E0, 16 bytes long.
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{258} normal block at 0x000001E3290414D0, 16 bytes long.
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{256} normal block at 0x000001E3290421F0, 16 bytes long.
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{255} normal block at 0x000001E32903ADD0, 40 bytes long.
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{254} normal block at 0x000001E329041610, 16 bytes long.
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{253} normal block at 0x000001E329041C50, 16 bytes long.
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{252} normal block at 0x000001E329035FF0, 32 bytes long.
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{251} normal block at 0x000001E329041E30, 16 bytes long.
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{250} normal block at 0x000001E3290425F0, 992 bytes long.
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{86} normal block at 0x000001E329036950, 32 bytes long.
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{85} normal block at 0x000001E329034FF0, 16 bytes long.
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{84} normal block at 0x000001E32903AC80, 40 bytes long.
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{63} normal block at 0x000001E3290354A0, 16 bytes long.
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{62} normal block at 0x000001E329034F50, 16 bytes long.
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{61} normal block at 0x000001E329035540, 16 bytes long.
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{60} normal block at 0x000001E329035A40, 16 bytes long.
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{59} normal block at 0x000001E329035310, 16 bytes long.
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{58} normal block at 0x000001E329035630, 16 bytes long.
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{57} normal block at 0x000001E329035A90, 16 bytes long.
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{56} normal block at 0x000001E329035B30, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E3290353B0, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E329035450, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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