Task 38643554
| Name | cdk8_A31_A32_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND2619_0 |
| Workunit | 31589819 |
| Created | 7 May 2026, 15:33:20 UTC |
| Sent | 7 May 2026, 15:33:24 UTC |
| Report deadline | 12 May 2026, 15:33:24 UTC |
| Received | 7 May 2026, 19:57:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648534 |
| Run time | 3 hours 9 min 41 sec |
| CPU time | 3 hours 9 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 56,779.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 980.91 MB |
| Peak swap size | 8.91 GB |
| Peak disk usage | 3.24 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:47:38 (26068): wrapper (7.9.26016): starting
18:47:38 (26068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A32_0.pdb
QB_A31_A32_0.xml
QB_A31_A32.inpcrd
QB_A31_A32_input.yaml
QB_A31_A32.pdb
QB_A31_A32.prmtop
QB_A31_A32_sys.xml
run.bat
run.sh
18:47:39 (26068): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:47:39 (26068): 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
21:56:14 (26068): C:/Windows/system32/cmd.exe exited; CPU time 11381.843750
21:56:14 (26068): app exit status: 0x16
21:56:14 (26068): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 179853327 bytes.
Dumping objects ->
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{3835211} normal block at 0x0000019A41FB5220, 48 bytes long.
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{3835158} normal block at 0x0000019A43CEE870, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835155} normal block at 0x0000019A41FADBA0, 8 bytes long.
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{280} normal block at 0x0000019A41FB0F80, 32 bytes long.
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{279} normal block at 0x0000019A41FB5E80, 16 bytes long.
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{260} normal block at 0x0000019A41FB65B0, 16 bytes long.
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{94} normal block at 0x0000019A41FAD240, 16 bytes long.
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{72} normal block at 0x0000019A41FADA10, 16 bytes long.
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{71} normal block at 0x0000019A41FADE20, 16 bytes long.
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{70} normal block at 0x0000019A41FADE70, 16 bytes long.
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{69} normal block at 0x0000019A41FAD9C0, 16 bytes long.
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{68} normal block at 0x0000019A41FADDD0, 16 bytes long.
Data: <P ú ÷ > 50 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019A41FAD970, 16 bytes long.
Data: <0 ú ÷ > 30 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019A41FAD880, 16 bytes long.
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{65} normal block at 0x0000019A41FADBF0, 16 bytes long.
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{64} normal block at 0x0000019A41FADB00, 16 bytes long.
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{63} normal block at 0x0000019A41FADFB0, 16 bytes long.
Data: < Àø ÷ > 18 C0 F8 00 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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