Task 38610205
| Name | TYK2_A15_A07_r0_1-QUICO_ATM_OpenFF_TYK2-1-6-RND0816_2 |
| Workunit | 31562355 |
| Created | 15 Apr 2026, 7:36:11 UTC |
| Sent | 15 Apr 2026, 7:36:19 UTC |
| Report deadline | 20 Apr 2026, 7:36:19 UTC |
| Received | 15 Apr 2026, 12:41:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 541192 |
| Run time | 3 hours 21 min 52 sec |
| CPU time | 3 hours 12 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,233.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 711.03 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:18:18 (19216): wrapper (7.9.26016): starting
11:18:18 (19216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A07_0.pdb
QB_A15_A07_0.xml
QB_A15_A07.inpcrd
QB_A15_A07_input.yaml
QB_A15_A07.pdb
QB_A15_A07.prmtop
QB_A15_A07_sys.xml
run.bat
run.sh
11:18:19 (19216): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:18:19 (19216): 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 'J:\BOINC\data\slots\31\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 'J:\BOINC\data\slots\31\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 "J:\BOINC\data\slots\31\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "J:\BOINC\data\slots\31\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "J:\BOINC\data\slots\31\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "J:\BOINC\data\slots\31\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "J:\BOINC\data\slots\31\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\31\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\31\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\31\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\31\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
14:38:39 (19216): C:/Windows/system32/cmd.exe exited; CPU time 11521.234375
14:38:39 (19216): app exit status: 0x16
14:38:39 (19216): called boinc_finish(195)
0 bytes in 0 Free Blocks.
346 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: 266989186 bytes.
Dumping objects ->
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Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835562} normal block at 0x000002E4584A1EC0, 32 bytes long.
Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74
{3835551} normal block at 0x000002E4584A1CE0, 32 bytes long.
Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835540} normal block at 0x000002E4584A1980, 32 bytes long.
Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C
{3835509} normal block at 0x000002E4567C5FC0, 48 bytes long.
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{3835498} normal block at 0x000002E45846F0B0, 85 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) : {3835495} normal block at 0x000002E4567BAAA0, 8 bytes long.
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{3834715} normal block at 0x000002E45846E890, 85 bytes long.
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{3833989} normal block at 0x000002E4567BA500, 8 bytes long.
Data: <pázVä > 70 E1 7A 56 E4 02 00 00
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{293} normal block at 0x000002E4567C0DB0, 32 bytes long.
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{85} normal block at 0x000002E4567BA5F0, 16 bytes long.
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{84} normal block at 0x000002E4567B9EC0, 16 bytes long.
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{83} normal block at 0x000002E4567BA5A0, 16 bytes long.
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{82} normal block at 0x000002E4567BA9B0, 16 bytes long.
Data: <ØWn¡ö > D8 57 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000002E4567BA910, 16 bytes long.
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{80} normal block at 0x000002E4567B9FB0, 16 bytes long.
Data: <0 n¡ö > 30 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000002E4567BA190, 16 bytes long.
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{78} normal block at 0x000002E4567BA140, 16 bytes long.
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{77} normal block at 0x000002E4567BA2D0, 16 bytes long.
Data: <p n¡ö > 70 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002E4567BAB40, 16 bytes long.
Data: < Àl¡ö > 18 C0 6C A1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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