Task 38643125
| Name | shp2_A22_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8742_0 |
| Workunit | 31589741 |
| Created | 7 May 2026, 10:47:06 UTC |
| Sent | 7 May 2026, 10:47:11 UTC |
| Report deadline | 12 May 2026, 10:47:11 UTC |
| Received | 7 May 2026, 13:23:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651352 |
| Run time | 2 hours 34 min 16 sec |
| CPU time | 2 hours 17 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 86,025.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 913.75 MB |
| Peak swap size | 13.44 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:48:38 (13832): wrapper (7.9.26016): starting
12:48:38 (13832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
12:48:39 (13832): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:48:39 (13832): 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
15:22:06 (13832): C:/Windows/system32/cmd.exe exited; CPU time 8241.765625
15:22:06 (13832): app exit status: 0x16
15:22:06 (13832): 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: 133144911 bytes.
Dumping objects ->
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Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835203} normal block at 0x000002177BF38B90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000002177BF39610, 48 bytes long.
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{3835161} normal block at 0x000002177DB24B10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x000002177DB3E9B0, 102 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) : {3835147} normal block at 0x000002177BF0F5E0, 8 bytes long.
Data: < è{ > 00 00 E8 7B 17 02 00 00
{3834541} normal block at 0x000002177DB3E850, 102 bytes long.
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{3833957} normal block at 0x000002177BF0EEB0, 8 bytes long.
Data: <ðC¸} > F0 43 B8 7D 17 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002177BF11510, 260 bytes long.
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Data: <À ð{ > C0 8D F0 7B 17 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002177BF154B0, 16 bytes long.
Data: < ð{ > 98 8D F0 7B 17 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002177BF10220, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002177BF15460, 16 bytes long.
Data: <p ð{ > 70 8D F0 7B 17 02 00 00 00 00 00 00 00 00 00 00
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{269} normal block at 0x000002177BF15960, 16 bytes long.
Data: <xcñ{ > 78 63 F1 7B 17 02 00 00 00 00 00 00 00 00 00 00
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Data: <(cñ{ > 28 63 F1 7B 17 02 00 00 00 00 00 00 00 00 00 00
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{260} normal block at 0x000002177BF15910, 16 bytes long.
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{92} normal block at 0x000002177BF0FE60, 32 bytes long.
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{91} normal block at 0x000002177BF0EF50, 16 bytes long.
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{68} normal block at 0x000002177BF0EC30, 16 bytes long.
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{67} normal block at 0x000002177BF0F310, 16 bytes long.
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{66} normal block at 0x000002177BF0E960, 16 bytes long.
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{65} normal block at 0x000002177BF0F0E0, 16 bytes long.
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{64} normal block at 0x000002177BF0EB90, 16 bytes long.
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{63} normal block at 0x000002177BF0EAF0, 16 bytes long.
Data: <à ¯÷ > E0 02 18 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002177BF0EAA0, 16 bytes long.
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{61} normal block at 0x000002177BF0E870, 16 bytes long.
Data: <p ¯÷ > 70 04 18 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002177BF0EDC0, 16 bytes long.
Data: < À ¯÷ > 18 C0 16 AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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