Task 38644902
| Name | shp2_A20_A10_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1340_7 |
| Workunit | 31589697 |
| Created | 10 May 2026, 11:47:12 UTC |
| Sent | 10 May 2026, 11:47:19 UTC |
| Report deadline | 15 May 2026, 11:47:19 UTC |
| Received | 10 May 2026, 14:10:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628466 |
| Run time | 2 hours 14 min 40 sec |
| CPU time | 1 hours 45 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 49,327.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 884.78 MB |
| Peak swap size | 7.29 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:56:30 (16760): wrapper (7.9.26016): starting
04:56:30 (16760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
04:56:35 (16760): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:56:35 (16760): 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\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\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\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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\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
07:10:07 (16760): C:/Windows/system32/cmd.exe exited; CPU time 6323.046875
07:10:07 (16760): app exit status: 0x16
07:10:07 (16760): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 95657173 bytes.
Dumping objects ->
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..\api\boinc_api.cpp(309) : {3835546} normal block at 0x000001C5D1FBB100, 8 bytes long.
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Data: <ðªþÑÅ > F0 AA FE D1 C5 01 00 00
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{286} normal block at 0x000001C5D1FBFFB0, 32 bytes long.
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{285} normal block at 0x000001C5D1FC6320, 16 bytes long.
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{283} normal block at 0x000001C5D1FC5C40, 16 bytes long.
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{282} normal block at 0x000001C5D1FC6190, 16 bytes long.
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{280} normal block at 0x000001C5D1FC5E20, 16 bytes long.
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{279} normal block at 0x000001C5D1FC5600, 16 bytes long.
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{278} normal block at 0x000001C5D1FC0490, 32 bytes long.
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{277} normal block at 0x000001C5D1FC5880, 16 bytes long.
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{276} normal block at 0x000001C5D1FB8F50, 320 bytes long.
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{273} normal block at 0x000001C5D1FC0550, 32 bytes long.
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{271} normal block at 0x000001C5D1FBFEF0, 32 bytes long.
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{269} normal block at 0x000001C5D1FC5D80, 16 bytes long.
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{268} normal block at 0x000001C5D1FC5A60, 16 bytes long.
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{266} normal block at 0x000001C5D1FC5B50, 16 bytes long.
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{263} normal block at 0x000001C5D1FC60F0, 16 bytes long.
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{262} normal block at 0x000001C5D1FC4AF0, 40 bytes long.
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{260} normal block at 0x000001C5D1FC6280, 16 bytes long.
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{259} normal block at 0x000001C5D1FC0010, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{257} normal block at 0x000001C5D1FC6480, 992 bytes long.
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{93} normal block at 0x000001C5D1FC0430, 32 bytes long.
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{92} normal block at 0x000001C5D1FBAC00, 16 bytes long.
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{91} normal block at 0x000001C5D1FAD280, 40 bytes long.
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{70} normal block at 0x000001C5D1FBB060, 16 bytes long.
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{69} normal block at 0x000001C5D1FBABB0, 16 bytes long.
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{68} normal block at 0x000001C5D1FBAA20, 16 bytes long.
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{67} normal block at 0x000001C5D1FBAF20, 16 bytes long.
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{66} normal block at 0x000001C5D1FBA430, 16 bytes long.
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{65} normal block at 0x000001C5D1FBAB60, 16 bytes long.
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{64} normal block at 0x000001C5D1FBA9D0, 16 bytes long.
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{63} normal block at 0x000001C5D1FBA2A0, 16 bytes long.
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{62} normal block at 0x000001C5D1FBAB10, 16 bytes long.
Data: <p ötö > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C5D1FBAAC0, 16 bytes long.
Data: < Àôtö > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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