Task 38643024
| Name | shp2_A11_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4228_0 |
| Workunit | 31589645 |
| Created | 7 May 2026, 10:37:59 UTC |
| Sent | 7 May 2026, 10:38:01 UTC |
| Report deadline | 12 May 2026, 10:38:01 UTC |
| Received | 8 May 2026, 6:56:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 589123 |
| Run time | 51 min 56 sec |
| CPU time | 48 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,185.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 722.86 MB |
| Peak swap size | 5.33 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
08:04:05 (61600): wrapper (7.9.26016): starting
08:04:05 (61600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
08:04:08 (61600): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:04:08 (61600): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
08:54:56 (61600): C:/Windows/system32/cmd.exe exited; CPU time 2912.781250
08:54:56 (61600): app exit status: 0x16
08:54:56 (61600): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 54825491 bytes.
Dumping objects ->
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{3835266} normal block at 0x0000021092CFD500, 48 bytes long.
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{3835255} normal block at 0x00000210910A54D0, 48 bytes long.
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{3835244} normal block at 0x00000210910A5460, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835233} normal block at 0x00000210910A5A80, 48 bytes long.
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{3835202} normal block at 0x0000021092D46AC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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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
{281} normal block at 0x00000210910A6110, 16 bytes long.
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Data: <pr ‘ > 70 72 0A 91 10 02 00 00 00 00 00 00 00 00 00 00
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{267} normal block at 0x00000210910A6D90, 16 bytes long.
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{74} normal block at 0x000002109109DA90, 16 bytes long.
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{69} normal block at 0x000002109109D720, 16 bytes long.
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{67} normal block at 0x000002109109D9F0, 16 bytes long.
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{66} normal block at 0x000002109109DD60, 16 bytes long.
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{65} normal block at 0x000002109109E670, 16 bytes long.
Data: < À¬zö > 18 C0 AC 7A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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