Task 38636782
| Name | BACE_A19_A30_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND1017_0 |
| Workunit | 31584962 |
| Created | 29 Apr 2026, 10:17:11 UTC |
| Sent | 29 Apr 2026, 10:17:17 UTC |
| Report deadline | 4 May 2026, 10:17:17 UTC |
| Received | 29 Apr 2026, 15:18:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606123 |
| Run time | 1 hours 35 min 27 sec |
| CPU time | 1 hours 25 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,773.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 627.13 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
16:42:20 (18508): wrapper (7.9.26016): starting
16:42:20 (18508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A30_0.pdb
QB_A19_A30_0.xml
QB_A19_A30.inpcrd
QB_A19_A30_input.yaml
QB_A19_A30.pdb
QB_A19_A30.prmtop
QB_A19_A30_sys.xml
run.bat
run.sh
16:42:22 (18508): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:42:22 (18508): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
18:16:52 (18508): C:/Windows/system32/cmd.exe exited; CPU time 5134.843750
18:16:52 (18508): app exit status: 0x16
18:16:52 (18508): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 84790189 bytes.
Dumping objects ->
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..\api\boinc_api.cpp(309) : {3835242} normal block at 0x00000223F6F36530, 8 bytes long.
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Data: < xÂø# > 20 78 C2 F8 23 02 00 00
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{277} normal block at 0x00000223F6F41C80, 16 bytes long.
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{276} normal block at 0x00000223F6F414B0, 16 bytes long.
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{275} normal block at 0x00000223F6F3C850, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000223F6F41690, 16 bytes long.
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Data: < ôö# PÈóö# > 90 16 F4 F6 23 02 00 00 50 C8 F3 F6 23 02 00 00
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{260} normal block at 0x00000223F6F41A50, 16 bytes long.
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{259} normal block at 0x00000223F6F3A870, 40 bytes long.
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{255} normal block at 0x00000223F6F415A0, 16 bytes long.
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{67} normal block at 0x00000223F6F36300, 16 bytes long.
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{65} normal block at 0x00000223F6F35AE0, 16 bytes long.
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{64} normal block at 0x00000223F6F36030, 16 bytes long.
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{63} normal block at 0x00000223F6F36490, 16 bytes long.
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{62} normal block at 0x00000223F6F35A90, 16 bytes long.
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{61} normal block at 0x00000223F6F356D0, 16 bytes long.
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{60} normal block at 0x00000223F6F35BD0, 16 bytes long.
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{59} normal block at 0x00000223F6F35F40, 16 bytes long.
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{58} normal block at 0x00000223F6F36440, 16 bytes long.
Data: < À ¦÷ > 18 C0 00 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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