Task 38644785
| Name | shp2_A18_A04_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8993_5 |
| Workunit | 31589679 |
| Created | 9 May 2026, 14:58:29 UTC |
| Sent | 9 May 2026, 14:58:31 UTC |
| Report deadline | 14 May 2026, 14:58:31 UTC |
| Received | 10 May 2026, 8:30:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 485535 |
| Run time | 2 hours 14 min 31 sec |
| CPU time | 2 hours 7 min 49 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,201.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 875.08 MB |
| Peak swap size | 2.83 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie moze uruchomic (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:15:38 (16468): wrapper (7.9.26016): starting
08:15:38 (16468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
08:15:47 (16468): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:15:47 (16468): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
10:28:53 (16468): C:/Windows/system32/cmd.exe exited; CPU time 7669.703125
10:28:53 (16468): app exit status: 0x16
10:28:53 (16468): 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: 102296175 bytes.
Dumping objects ->
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{3835158} normal block at 0x0000019EAE0713E0, 48 bytes long.
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{3835147} normal block at 0x0000019EAE070DC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x0000019EAE071450, 48 bytes long.
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{3835105} normal block at 0x0000019EAE204EC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835092} normal block at 0x0000019EAC6D7980, 8 bytes long.
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Data: <p.&®ž > 70 2E 26 AE 9E 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000019EAC6E1FC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{280} normal block at 0x0000019EAC6DD680, 32 bytes long.
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{276} normal block at 0x0000019EAC6E3410, 16 bytes long.
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{275} normal block at 0x0000019EAC6E30F0, 16 bytes long.
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{274} normal block at 0x0000019EAC6E3A50, 16 bytes long.
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{273} normal block at 0x0000019EAC6E2F60, 16 bytes long.
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{272} normal block at 0x0000019EAC6DD980, 32 bytes long.
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{271} normal block at 0x0000019EAC6E3A00, 16 bytes long.
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{270} normal block at 0x0000019EAC6C5AC0, 320 bytes long.
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{261} normal block at 0x0000019EAC6E38C0, 16 bytes long.
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{260} normal block at 0x0000019EAC6E3D20, 16 bytes long.
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{255} normal block at 0x0000019EAC6E3870, 16 bytes long.
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{253} normal block at 0x0000019EAC6DD620, 32 bytes long.
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{87} normal block at 0x0000019EAC6DDF80, 32 bytes long.
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{59} normal block at 0x0000019EAC6D7930, 16 bytes long.
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{58} normal block at 0x0000019EAC6D7610, 16 bytes long.
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{57} normal block at 0x0000019EAC6D7BB0, 16 bytes long.
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{56} normal block at 0x0000019EAC6D79D0, 16 bytes long.
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{55} normal block at 0x0000019EAC6D7160, 16 bytes long.
Data: < À uö > 18 C0 04 75 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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