Task 38614932
| Name | MCL1_A19_A25_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND9315_0 |
| Workunit | 31567259 |
| Created | 17 Apr 2026, 14:14:17 UTC |
| Sent | 17 Apr 2026, 14:14:19 UTC |
| Report deadline | 22 Apr 2026, 14:14:19 UTC |
| Received | 17 Apr 2026, 16:51:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611943 |
| Run time | 1 hours 1 min 31 sec |
| CPU time | 1 hours 1 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,258.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 423.49 MB |
| Peak swap size | 4.88 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:46:31 (268): wrapper (7.9.26016): starting
17:46:31 (268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
17:46:32 (268): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:46:32 (268): 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:\BOINC\Data\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 'D:\BOINC\Data\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 "D:\BOINC\Data\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\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
18:49:11 (268): C:/Windows/system32/cmd.exe exited; CPU time 3691.062500
18:49:11 (268): app exit status: 0x16
18:49:11 (268): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 68098885 bytes.
Dumping objects ->
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{3835263} normal block at 0x000001DEB64A7680, 32 bytes long.
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{3835241} normal block at 0x000001DEB64A7800, 32 bytes long.
Data: <TEMP=D:\BOINC\Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835230} normal block at 0x000001DEB64A7740, 32 bytes long.
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{3835199} normal block at 0x000001DEB6360AE0, 48 bytes long.
Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835188} normal block at 0x000001DEB64F64A0, 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) : {3835185} normal block at 0x000001DEB48978A0, 8 bytes long.
Data: < †´Þ > 00 00 86 B4 DE 01 00 00
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Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: < ”F¶Þ > 80 94 46 B6 DE 01 00 00
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Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001DEB489E2B0, 80 bytes long.
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{301} normal block at 0x000001DEB489CDF0, 32 bytes long.
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{295} normal block at 0x000001DEB48A4F80, 16 bytes long.
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{291} normal block at 0x000001DEB48A4EE0, 16 bytes long.
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{289} normal block at 0x000001DEB48A4620, 16 bytes long.
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{288} normal block at 0x000001DEB48A4710, 16 bytes long.
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{287} normal block at 0x000001DEB48A5020, 16 bytes long.
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{286} normal block at 0x000001DEB489CCD0, 32 bytes long.
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{285} normal block at 0x000001DEB48A4BC0, 16 bytes long.
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{277} normal block at 0x000001DEB48A49E0, 16 bytes long.
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{271} normal block at 0x000001DEB48A4D00, 16 bytes long.
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{267} normal block at 0x000001DEB489CD30, 32 bytes long.
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{266} normal block at 0x000001DEB48A5110, 16 bytes long.
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{101} normal block at 0x000001DEB489C490, 32 bytes long.
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{100} normal block at 0x000001DEB4897E90, 16 bytes long.
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{99} normal block at 0x000001DEB489EA00, 40 bytes long.
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{75} normal block at 0x000001DEB4897E40, 16 bytes long.
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{74} normal block at 0x000001DEB4897580, 16 bytes long.
Data: <P ö > 50 04 14 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001DEB4897CB0, 16 bytes long.
Data: <0 ö > 30 04 14 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DEB4897530, 16 bytes long.
Data: <à ö > E0 02 14 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DEB48979E0, 16 bytes long.
Data: < ö > 10 04 14 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DEB4897440, 16 bytes long.
Data: <p ö > 70 04 14 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DEB48973F0, 16 bytes long.
Data: < À ö > 18 C0 12 98 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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