Task 38643211
| Name | shp2_A01_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6696_2 |
| Workunit | 31589594 |
| Created | 7 May 2026, 11:13:27 UTC |
| Sent | 7 May 2026, 11:13:35 UTC |
| Report deadline | 12 May 2026, 11:13:35 UTC |
| Received | 7 May 2026, 14:23:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651807 |
| Run time | 3 hours 5 min 32 sec |
| CPU time | 3 hours 3 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,207.81 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 887.65 MB |
| Peak swap size | 8.68 GB |
| Peak disk usage | 3.26 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:17:54 (28596): wrapper (7.9.26016): starting
13:17:54 (28596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
13:17:55 (28596): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:17:55 (28596): 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
16:22:25 (28596): C:/Windows/system32/cmd.exe exited; CPU time 11039.859375
16:22:25 (28596): app exit status: 0x16
16:22:25 (28596): 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: 190641993 bytes.
Dumping objects ->
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{3835260} normal block at 0x00000082D2EADA40, 48 bytes long.
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{3835249} normal block at 0x00000082D2EAE6F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x00000082D2EAE220, 48 bytes long.
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{3835207} normal block at 0x00000082D36DD690, 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) : {3835194} normal block at 0x00000082D2E81C00, 8 bytes long.
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Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x00000082D2E8AF00, 16 bytes long.
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{289} normal block at 0x00000082D2E8ABE0, 16 bytes long.
Data: < õæÒ‚ > 18 F5 E6 D2 82 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000082D2E858A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x00000082D2E8A8C0, 16 bytes long.
Data: <ðôæÒ‚ > F0 F4 E6 D2 82 00 00 00 00 00 00 00 00 00 00 00
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{285} normal block at 0x00000082D2E8AD70, 16 bytes long.
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{280} normal block at 0x00000082D2E8A910, 16 bytes long.
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{278} normal block at 0x00000082D2E8A7D0, 16 bytes long.
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{272} normal block at 0x00000082D2E83770, 40 bytes long.
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{271} normal block at 0x00000082D2E8B2C0, 16 bytes long.
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{270} normal block at 0x00000082D2E8AC80, 16 bytes long.
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{269} normal block at 0x00000082D2E85060, 32 bytes long.
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{268} normal block at 0x00000082D2E8AC30, 16 bytes long.
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{103} normal block at 0x00000082D2E851E0, 32 bytes long.
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{101} normal block at 0x00000082D2E83A80, 40 bytes long.
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{78} normal block at 0x00000082D2E81570, 16 bytes long.
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{77} normal block at 0x00000082D2E817F0, 16 bytes long.
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{76} normal block at 0x00000082D2E812A0, 16 bytes long.
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{75} normal block at 0x00000082D2E819D0, 16 bytes long.
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{74} normal block at 0x00000082D2E80EE0, 16 bytes long.
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{73} normal block at 0x00000082D2E80F30, 16 bytes long.
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{72} normal block at 0x00000082D2E80E90, 16 bytes long.
Data: <p ÷ > 70 04 1B 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000082D2E81110, 16 bytes long.
Data: < À ÷ > 18 C0 19 01 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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