Task 38630803
| Name | MCL1_RE_A10_A36_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND3776_2 |
| Workunit | 31579724 |
| Created | 25 Apr 2026, 16:26:48 UTC |
| Sent | 25 Apr 2026, 16:27:02 UTC |
| Report deadline | 30 Apr 2026, 16:27:02 UTC |
| Received | 25 Apr 2026, 17:23:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610803 |
| Run time | 54 min 3 sec |
| CPU time | 36 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,342.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 462.46 MB |
| Peak swap size | 3.61 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:28:15 (15108): wrapper (7.9.26016): starting
12:28:15 (15108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A36_0.pdb
QB_A10_A36_0.xml
QB_A10_A36.inpcrd
QB_A10_A36_input.yaml
QB_A10_A36.pdb
QB_A10_A36.prmtop
QB_A10_A36_sys.xml
run.bat
run.sh
12:28:16 (15108): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:28:16 (15108): 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 'D:\Programs\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 'D:\Programs\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 "D:\Programs\BOINC\Data\slots\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Programs\BOINC\Data\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Programs\BOINC\Data\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Programs\BOINC\Data\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Programs\BOINC\Data\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Programs\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 "D:\Programs\BOINC\Data\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Programs\BOINC\Data\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Programs\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
13:21:23 (15108): C:/Windows/system32/cmd.exe exited; CPU time 2196.906250
13:21:23 (15108): app exit status: 0x16
13:21:23 (15108): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1778147 bytes.
Dumping objects ->
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Object dump complete.
</stderr_txt>
]]>
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