Task 38615566
| Name | p38_2_A27_A18_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND0793_0 |
| Workunit | 31567864 |
| Created | 17 Apr 2026, 16:52:04 UTC |
| Sent | 17 Apr 2026, 17:25:03 UTC |
| Report deadline | 22 Apr 2026, 17:25:03 UTC |
| Received | 18 Apr 2026, 7:29:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651871 |
| Run time | 2 hours 46 min 51 sec |
| CPU time | 2 hours 46 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,690.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 649.75 MB |
| Peak swap size | 9.72 GB |
| Peak disk usage | 3.63 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
06:54:46 (7924): wrapper (7.9.26016): starting
06:54:46 (7924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
06:54:51 (7924): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:54:51 (7924): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
09:28:16 (7924): C:/Windows/system32/cmd.exe exited; CPU time 10011.093750
09:28:16 (7924): app exit status: 0x16
09:28:16 (7924): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 90193665 bytes.
Dumping objects ->
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..\api\boinc_api.cpp(309) : {3835217} normal block at 0x0000018D0A798030, 8 bytes long.
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Data: < ’F  > 20 92 46 0C 8D 01 00 00
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{85} normal block at 0x0000018D0A797860, 16 bytes long.
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{84} normal block at 0x0000018D0A79C2D0, 40 bytes long.
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{61} normal block at 0x0000018D0A797950, 16 bytes long.
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{60} normal block at 0x0000018D0A797180, 16 bytes long.
Data: <ØWȦö > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000018D0A797C70, 16 bytes long.
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{57} normal block at 0x0000018D0A797450, 16 bytes long.
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{56} normal block at 0x0000018D0A797900, 16 bytes long.
Data: < Ȧö > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000018D0A797DB0, 16 bytes long.
Data: <p Ȧö > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000018D0A797BD0, 16 bytes long.
Data: < ÀƦö > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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