Task 38627311
| Name | cdk8_A16_A31_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9456_0 |
| Workunit | 31577310 |
| Created | 24 Apr 2026, 11:42:39 UTC |
| Sent | 24 Apr 2026, 11:58:40 UTC |
| Report deadline | 29 Apr 2026, 11:58:40 UTC |
| Received | 24 Apr 2026, 14:07:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 594988 |
| Run time | 1 hours 56 min 35 sec |
| CPU time | 1 hours 56 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,988.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 770.55 MB |
| Peak swap size | 5.34 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
08:09:18 (10984): wrapper (7.9.26016): starting
08:09:18 (10984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
08:09:35 (10984): Library/usr/bin/tar.exe exited; CPU time 0.109375
08:09:35 (10984): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
10:05:37 (10984): C:/Windows/system32/cmd.exe exited; CPU time 6995.703125
10:05:37 (10984): app exit status: 0x16
10:05:37 (10984): 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: 122432543 bytes.
Dumping objects ->
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{3835264} normal block at 0x000002B407E8FE50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000002B407E90550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835242} normal block at 0x000002B407E900F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000002B4063B4C50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835200} normal block at 0x000002B407F097F0, 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) : {3835187} normal block at 0x000002B4063ADDF0, 8 bytes long.
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Data: <pñè ´ > 70 F1 E8 07 B4 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002B4063B0E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{289} normal block at 0x000002B4063AECD0, 32 bytes long.
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{285} normal block at 0x000002B4063B5AA0, 16 bytes long.
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{284} normal block at 0x000002B4063B5DC0, 16 bytes long.
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{283} normal block at 0x000002B4063B62C0, 16 bytes long.
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{282} normal block at 0x000002B4063B6270, 16 bytes long.
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{281} normal block at 0x000002B4063AEEB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002B4063B61D0, 16 bytes long.
Data: <pæ: ´ > 70 E6 3A 06 B4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B4063AE670, 320 bytes long.
Data: <Ða; ´ °î: ´ > D0 61 3B 06 B4 02 00 00 B0 EE 3A 06 B4 02 00 00
{278} normal block at 0x000002B4063B5D70, 16 bytes long.
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Data: <(g; ´ > 28 67 3B 06 B4 02 00 00 00 00 00 00 00 00 00 00
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Data: < g; ´ > 00 67 3B 06 B4 02 00 00 00 00 00 00 00 00 00 00
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{272} normal block at 0x000002B4063B5FF0, 16 bytes long.
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{270} normal block at 0x000002B4063B5640, 16 bytes long.
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{269} normal block at 0x000002B4063B5B40, 16 bytes long.
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{268} normal block at 0x000002B4063B5E10, 16 bytes long.
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{266} normal block at 0x000002B4063B5960, 16 bytes long.
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{265} normal block at 0x000002B4063B4DA0, 40 bytes long.
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{264} normal block at 0x000002B4063B5910, 16 bytes long.
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{263} normal block at 0x000002B4063B5E60, 16 bytes long.
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{262} normal block at 0x000002B4063AEE50, 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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{260} normal block at 0x000002B4063B6510, 992 bytes long.
Data: <ÀX; ´ Pî: ´ > C0 58 3B 06 B4 02 00 00 50 EE 3A 06 B4 02 00 00
{96} normal block at 0x000002B4063AEAF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002B4063AE110, 16 bytes long.
Data: < K; ´ > 00 4B 3B 06 B4 02 00 00 00 00 00 00 00 00 00 00
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{72} normal block at 0x000002B4063ADD50, 16 bytes long.
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{71} normal block at 0x000002B4063ADDA0, 16 bytes long.
Data: <øWÞZö > F8 57 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002B4063ADD00, 16 bytes long.
Data: <ØWÞZö > D8 57 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B4063AD4E0, 16 bytes long.
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{68} normal block at 0x000002B4063AD9E0, 16 bytes long.
Data: <0 ÞZö > 30 04 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B4063AD440, 16 bytes long.
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{66} normal block at 0x000002B4063AE0C0, 16 bytes long.
Data: < ÞZö > 10 04 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B4063ADFD0, 16 bytes long.
Data: <p ÞZö > 70 04 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B4063AD670, 16 bytes long.
Data: < ÀÜZö > 18 C0 DC 5A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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