Task 38629477
| Name | cdk8_A12_A11_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-2-6-RND4391_0 |
| Workunit | 31578941 |
| Created | 25 Apr 2026, 4:31:22 UTC |
| Sent | 25 Apr 2026, 4:31:31 UTC |
| Report deadline | 30 Apr 2026, 4:31:31 UTC |
| Received | 25 Apr 2026, 22:18:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651977 |
| Run time | 4 hours 27 min 7 sec |
| CPU time | 3 hours 58 min 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 964.66 MB |
| Peak swap size | 13.55 GB |
| Peak disk usage | 3.24 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:13:52 (27280): wrapper (7.9.26016): starting
19:13:52 (27280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A11_0.pdb
QB_A12_A11_0.xml
QB_A12_A11.inpcrd
QB_A12_A11_input.yaml
QB_A12_A11.pdb
QB_A12_A11.prmtop
QB_A12_A11_sys.xml
run.bat
run.sh
19:13:55 (27280): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:13:55 (27280): 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:\BOINC\004\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:\BOINC\004\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:\BOINC\004\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\BOINC\004\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
00:17:23 (27280): C:/Windows/system32/cmd.exe exited; CPU time 14334.484375
00:17:23 (27280): app exit status: 0x16
00:17:23 (27280): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 462522523 bytes.
Dumping objects ->
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{3835170} normal block at 0x0000018F30DC6660, 48 bytes long.
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{3835159} normal block at 0x0000018F30E0F5C0, 140 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) : {3835156} normal block at 0x0000018F30DBD090, 8 bytes long.
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Data: < ÕÚ0 > 00 D5 DA 30 8F 01 00 00
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{272} normal block at 0x0000018F30DC4B90, 16 bytes long.
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{271} normal block at 0x0000018F30DC4EB0, 16 bytes long.
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{270} normal block at 0x0000018F30DC4910, 16 bytes long.
Data: <H Û0 > 48 04 DB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018F30DC0B10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
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{58} normal block at 0x0000018F30DBCF00, 16 bytes long.
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{57} normal block at 0x0000018F30DBCF50, 16 bytes long.
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{56} normal block at 0x0000018F30DBD2C0, 16 bytes long.
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{54} normal block at 0x0000018F30DBD810, 16 bytes long.
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{53} normal block at 0x0000018F30DBDB80, 16 bytes long.
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{52} normal block at 0x0000018F30DBD4F0, 16 bytes long.
Data: < À‡+ö > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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