Task 38642023
| Name | cdk8_A16_A31_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2003_6 |
| Workunit | 31577306 |
| Created | 4 May 2026, 2:57:15 UTC |
| Sent | 4 May 2026, 2:57:31 UTC |
| Report deadline | 9 May 2026, 2:57:31 UTC |
| Received | 4 May 2026, 3:28:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 9 min 58 sec |
| CPU time | 8 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,388.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 880.98 MB |
| Peak swap size | 8.78 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:18:13 (11508): wrapper (7.9.26016): starting
05:18:13 (11508): 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
05:18:14 (11508): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:18:14 (11508): 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
05:27:38 (11508): C:/Windows/system32/cmd.exe exited; CPU time 496.031250
05:27:38 (11508): app exit status: 0x16
05:27:38 (11508): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 8150287 bytes.
Dumping objects ->
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{3835265} normal block at 0x00000257C59E9040, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x00000257C760ED90, 235 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) : {3835209} normal block at 0x00000257C59DF4C0, 8 bytes long.
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{280} normal block at 0x00000257C59EBFF0, 16 bytes long.
Data: < ëœÅW > 20 EB 9C C5 57 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000257C59EBA00, 16 bytes long.
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{278} normal block at 0x00000257C59E4D40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000257C59EC400, 16 bytes long.
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{262} normal block at 0x00000257C59E8CC0, 40 bytes long.
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{260} normal block at 0x00000257C59EB500, 16 bytes long.
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000257C59EBB90, 16 bytes long.
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{70} normal block at 0x00000257C59DF2E0, 16 bytes long.
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{69} normal block at 0x00000257C59DF290, 16 bytes long.
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{68} normal block at 0x00000257C59DF5B0, 16 bytes long.
Data: <øW³Ó÷ > F8 57 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000257C59DEF70, 16 bytes long.
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{66} normal block at 0x00000257C59DF1F0, 16 bytes long.
Data: <P ³Ó÷ > 50 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000257C59DF150, 16 bytes long.
Data: <0 ³Ó÷ > 30 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000257C59DF790, 16 bytes long.
Data: <à ³Ó÷ > E0 02 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000257C59DF1A0, 16 bytes long.
Data: < ³Ó÷ > 10 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000257C59DF920, 16 bytes long.
Data: <p ³Ó÷ > 70 04 B3 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000257C59DF8D0, 16 bytes long.
Data: < À±Ó÷ > 18 C0 B1 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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