Task 38643549
| Name | shp2_A20_A18_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7100_1 |
| Workunit | 31589716 |
| Created | 7 May 2026, 15:31:44 UTC |
| Sent | 7 May 2026, 15:31:52 UTC |
| Report deadline | 12 May 2026, 15:31:52 UTC |
| Received | 7 May 2026, 17:39:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648105 |
| Run time | 1 hours 55 min 35 sec |
| CPU time | 1 hours 53 min 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,809.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.80 MB |
| Peak swap size | 3.07 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:40:38 (33208): wrapper (7.9.26016): starting
11:40:38 (33208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
11:41:01 (33208): Library/usr/bin/tar.exe exited; CPU time 0.156250
11:41:01 (33208): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
13:38:09 (33208): C:/Windows/system32/cmd.exe exited; CPU time 6793.984375
13:38:09 (33208): app exit status: 0x16
13:38:09 (33208): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 158604923 bytes.
Dumping objects ->
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{3835204} normal block at 0x0000023BFFBFE550, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835191} normal block at 0x0000023BFDF408E0, 8 bytes long.
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{293} normal block at 0x0000023BFDF4A780, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{292} normal block at 0x0000023BFDF4DB80, 16 bytes long.
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{291} normal block at 0x0000023BFDF33500, 320 bytes long.
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{274} normal block at 0x0000023BFDF4AD20, 32 bytes long.
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{84} normal block at 0x0000023BFDF40D40, 16 bytes long.
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{83} normal block at 0x0000023BFDF407F0, 16 bytes long.
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{81} normal block at 0x0000023BFDF40700, 16 bytes long.
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{80} normal block at 0x0000023BFDF406B0, 16 bytes long.
Data: <0 ¾N÷ > 30 04 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000023BFDF403E0, 16 bytes long.
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{78} normal block at 0x0000023BFDF40520, 16 bytes long.
Data: < ¾N÷ > 10 04 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000023BFDF40CF0, 16 bytes long.
Data: <p ¾N÷ > 70 04 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000023BFDF40C50, 16 bytes long.
Data: < À¼N÷ > 18 C0 BC 4E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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