Task 38643132
| Name | shp2_A22_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5051_0 |
| Workunit | 31589746 |
| Created | 7 May 2026, 10:47:41 UTC |
| Sent | 7 May 2026, 10:47:51 UTC |
| Report deadline | 12 May 2026, 10:47:51 UTC |
| Received | 7 May 2026, 10:56:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652228 |
| Run time | 4 min 33 sec |
| CPU time | 2 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,141.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 806.95 MB |
| Peak swap size | 7.02 GB |
| Peak disk usage | 4.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:52:56 (10036): wrapper (7.9.26016): starting
12:52:56 (10036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
12:52:58 (10036): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:52:58 (10036): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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
12:55:50 (10036): C:/Windows/system32/cmd.exe exited; CPU time 146.250000
12:55:50 (10036): app exit status: 0x16
12:55:50 (10036): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 3130089 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835461} normal block at 0x000001727252BF30, 140 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) : {3835458} normal block at 0x00000172724CE7C0, 8 bytes long.
Data: < Frr > 00 00 46 72 72 01 00 00
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000172724D0650, 260 bytes long.
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{277} normal block at 0x00000172724D5F60, 16 bytes long.
Data: <(²Krr > 28 B2 4B 72 72 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000172724CF680, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000172724D5560, 16 bytes long.
Data: < ²Krr > 00 B2 4B 72 72 01 00 00 00 00 00 00 00 00 00 00
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{91} normal block at 0x00000172724CFF80, 32 bytes long.
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{66} normal block at 0x00000172724CF440, 16 bytes long.
Data: <øWý´÷ > F8 57 FD B4 F7 7F 00 00 00 00 00 00 00 00 00 00
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{64} normal block at 0x00000172724CE720, 16 bytes long.
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{63} normal block at 0x00000172724CE9A0, 16 bytes long.
Data: <0 ý´÷ > 30 04 FD B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000172724CE770, 16 bytes long.
Data: <à ý´÷ > E0 02 FD B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000172724CEF40, 16 bytes long.
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{60} normal block at 0x00000172724CE950, 16 bytes long.
Data: <p ý´÷ > 70 04 FD B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000172724CEA40, 16 bytes long.
Data: < Àû´÷ > 18 C0 FB B4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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