Task 38681460
| Name | test_320-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1714_0 |
| Workunit | 31623124 |
| Created | 27 Oct 2026, 4:04:45 UTC |
| Sent | 27 Oct 2026, 4:04:47 UTC |
| Report deadline | 1 Nov 2026, 4:04:47 UTC |
| Received | 27 Oct 2026, 4:21:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 541192 |
| Run time | 11 min 50 sec |
| CPU time | 8 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,227.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 718.86 MB |
| Peak swap size | 13.01 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:10:19 (38248): wrapper (7.9.26016): starting
05:10:19 (38248): 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
05:10:21 (38248): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:10:21 (38248): 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 'J:\BOINC\data\slots\9\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 'J:\BOINC\data\slots\9\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 "J:\BOINC\data\slots\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "J:\BOINC\data\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "J:\BOINC\data\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "J:\BOINC\data\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "J:\BOINC\data\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\9\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
05:19:55 (38248): C:/Windows/system32/cmd.exe exited; CPU time 523.187500
05:19:55 (38248): app exit status: 0x16
05:19:55 (38248): called boinc_finish(195)
0 bytes in 0 Free Blocks.
346 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: 12810346 bytes.
Dumping objects ->
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{3835564} normal block at 0x00000201055A2190, 32 bytes long.
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{3835553} normal block at 0x00000201055A2F10, 32 bytes long.
Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
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..\api\boinc_api.cpp(309) : {3835497} normal block at 0x000002010374BEA0, 8 bytes long.
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{295} normal block at 0x0000020103757900, 16 bytes long.
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Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{293} normal block at 0x0000020103757D10, 16 bytes long.
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{283} normal block at 0x00000201037585D0, 16 bytes long.
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{85} normal block at 0x000002010374C3A0, 16 bytes long.
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{81} normal block at 0x000002010374C030, 16 bytes long.
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{80} normal block at 0x000002010374CBC0, 16 bytes long.
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{79} normal block at 0x000002010374BFE0, 16 bytes long.
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{78} normal block at 0x000002010374BE50, 16 bytes long.
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{77} normal block at 0x000002010374C120, 16 bytes long.
Data: < À ¡÷ > 18 C0 88 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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