Task 38697227

Name	test_626-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND5644_0
Workunit	31637812
Created	1 Nov 2026, 10:59:56 UTC
Sent	1 Nov 2026, 11:00:03 UTC
Report deadline	6 Nov 2026, 11:00:03 UTC
Received	1 Nov 2026, 14:50:39 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	400693
Run time	37 min 44 sec
CPU time	31 min 37 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	4,172.19 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	644.77 MB
Peak swap size	3.70 GB
Peak disk usage	3.74 GB
Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
15:16:49 (2464): wrapper (7.9.26016): starting
15:16:49 (2464): 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
15:16:53 (2464): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:16:53 (2464): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\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
15:50:19 (2464): C:/Windows/system32/cmd.exe exited; CPU time 1897.609375
15:50:19 (2464): app exit status: 0x16
15:50:19 (2464): 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: 21925323 bytes.
Dumping objects ->
{3835132} normal block at 0x00000223081B1210, 48 bytes long.
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{3835121} normal block at 0x00000223081B0F70, 48 bytes long.
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{3835110} normal block at 0x00000223081B18A0, 48 bytes long.
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{3835099} normal block at 0x00000223081B1050, 48 bytes long.
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{3835088} normal block at 0x00000223081B11A0, 48 bytes long.
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{3835057} normal block at 0x00000223082A4610, 64 bytes long.
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{3835046} normal block at 0x00000223066ED4E0, 145 bytes long.
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..\api\boinc_api.cpp(309) : {3835043} normal block at 0x00000223066970D0, 8 bytes long.
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{3834495} normal block at 0x00000223066EDDD0, 145 bytes long.
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{3833955} normal block at 0x00000223066969F0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000223066A18C0, 260 bytes long.
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{294} normal block at 0x00000223066860D0, 80 bytes long.
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{293} normal block at 0x00000223066A3300, 16 bytes long.
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{292} normal block at 0x00000223066A36C0, 16 bytes long.
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{291} normal block at 0x000002230669C060, 32 bytes long.
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{290} normal block at 0x00000223066A2810, 16 bytes long.
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{289} normal block at 0x00000223066A3760, 16 bytes long.
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{288} normal block at 0x00000223066A32B0, 16 bytes long.
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{287} normal block at 0x00000223066A2A40, 16 bytes long.
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{286} normal block at 0x000002230669D7B0, 48 bytes long.
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{285} normal block at 0x00000223066A2E00, 16 bytes long.
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{284} normal block at 0x000002230669C1E0, 32 bytes long.
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{283} normal block at 0x00000223066A3260, 16 bytes long.
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{281} normal block at 0x00000223066A29F0, 16 bytes long.
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{280} normal block at 0x00000223066A2A90, 16 bytes long.
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{279} normal block at 0x00000223066A2D60, 16 bytes long.
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{278} normal block at 0x00000223066A2FE0, 16 bytes long.
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{277} normal block at 0x00000223066A3210, 16 bytes long.
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{276} normal block at 0x000002230669BD60, 32 bytes long.
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{275} normal block at 0x00000223066A3670, 16 bytes long.
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{274} normal block at 0x0000022306685F50, 320 bytes long.
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{273} normal block at 0x00000223066A3120, 16 bytes long.
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{272} normal block at 0x00000223066A29A0, 16 bytes long.
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{271} normal block at 0x000002230669BB80, 32 bytes long.
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{270} normal block at 0x00000223066A3620, 16 bytes long.
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{269} normal block at 0x000002230669BB20, 32 bytes long.
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{268} normal block at 0x00000223066A2950, 16 bytes long.
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{267} normal block at 0x00000223066A2F90, 16 bytes long.
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{266} normal block at 0x00000223066A2BD0, 16 bytes long.
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{265} normal block at 0x00000223066A3490, 16 bytes long.
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{264} normal block at 0x00000223066A2D10, 16 bytes long.
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{263} normal block at 0x00000223066A2F40, 16 bytes long.
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{261} normal block at 0x00000223066A2900, 16 bytes long.
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{260} normal block at 0x000002230669DB30, 40 bytes long.
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{259} normal block at 0x00000223066A28B0, 16 bytes long.
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{258} normal block at 0x00000223066A2EF0, 16 bytes long.
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{257} normal block at 0x000002230669BD00, 32 bytes long.
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{256} normal block at 0x00000223066A2C70, 16 bytes long.
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{255} normal block at 0x00000223066A3BD0, 992 bytes long.
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{91} normal block at 0x000002230669C300, 32 bytes long.
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{90} normal block at 0x0000022306696DB0, 16 bytes long.
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{89} normal block at 0x000002230669DAC0, 40 bytes long.
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{68} normal block at 0x00000223066977B0, 16 bytes long.
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{67} normal block at 0x0000022306697300, 16 bytes long.
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{66} normal block at 0x0000022306696C70, 16 bytes long.
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{65} normal block at 0x0000022306697850, 16 bytes long.
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{64} normal block at 0x0000022306696C20, 16 bytes long.
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{63} normal block at 0x0000022306696B80, 16 bytes long.
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{62} normal block at 0x0000022306697760, 16 bytes long.
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{61} normal block at 0x00000223066973A0, 16 bytes long.
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{60} normal block at 0x0000022306696EF0, 16 bytes long.
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{59} normal block at 0x0000022306697120, 16 bytes long.
 Data: < &#192;&#161;&#178;&#247;           > 18 C0 A1 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>