Task 38630193
| Name | cdk8_A24_A29_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND4117_0 |
| Workunit | 31579528 |
| Created | 25 Apr 2026, 11:12:31 UTC |
| Sent | 25 Apr 2026, 11:12:34 UTC |
| Report deadline | 30 Apr 2026, 11:12:34 UTC |
| Received | 25 Apr 2026, 23:32:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631341 |
| Run time | 3 hours 38 min 22 sec |
| CPU time | 3 hours 16 min 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,151.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 970.88 MB |
| Peak swap size | 14.81 GB |
| Peak disk usage | 3.21 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:53:36 (24672): wrapper (7.9.26016): starting
21:53:36 (24672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
21:53:38 (24672): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:53:38 (24672): 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_GPUGRID\slots\1\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_GPUGRID\slots\1\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\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
01:30:19 (24672): C:/Windows/system32/cmd.exe exited; CPU time 11773.718750
01:30:19 (24672): app exit status: 0x16
01:30:19 (24672): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 207040445 bytes.
Dumping objects ->
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{3835293} normal block at 0x0000021AC6B751B0, 48 bytes long.
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{3835282} normal block at 0x0000021AC6B75140, 48 bytes long.
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{3835271} normal block at 0x0000021AC6B750D0, 48 bytes long.
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{3835218} normal block at 0x0000021AC6B99A90, 180 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) : {3835215} normal block at 0x0000021AC6B6E040, 8 bytes long.
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{3833957} normal block at 0x0000021AC6B6DFF0, 8 bytes long.
Data: <PJÁÈ > 50 4A C1 C8 1A 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021AC6B62400, 260 bytes long.
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{295} normal block at 0x0000021AC6B5F260, 80 bytes long.
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{289} normal block at 0x0000021AC6B75F30, 16 bytes long.
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{285} normal block at 0x0000021AC6B6F430, 32 bytes long.
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{284} normal block at 0x0000021AC6B75C60, 16 bytes long.
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Data: <°ÇµÆ > B0 C7 B5 C6 1A 02 00 00 00 00 00 00 00 00 00 00
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{277} normal block at 0x0000021AC6B6F6D0, 32 bytes long.
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{269} normal block at 0x0000021AC6B75CB0, 16 bytes long.
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{66} normal block at 0x0000021AC6B6D9B0, 16 bytes long.
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{65} normal block at 0x0000021AC6B6D730, 16 bytes long.
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{64} normal block at 0x0000021AC6B6D500, 16 bytes long.
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{63} normal block at 0x0000021AC6B6DC80, 16 bytes long.
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{62} normal block at 0x0000021AC6B6D190, 16 bytes long.
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{61} normal block at 0x0000021AC6B6D6E0, 16 bytes long.
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{60} normal block at 0x0000021AC6B6DF50, 16 bytes long.
Data: < À&Aö > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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