Task 38642073
| Name | tnks2_A18_A12_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND8575_4 |
| Workunit | 31585284 |
| Created | 4 May 2026, 15:16:45 UTC |
| Sent | 4 May 2026, 15:16:54 UTC |
| Report deadline | 9 May 2026, 15:16:54 UTC |
| Received | 4 May 2026, 15:39:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 626541 |
| Run time | 19 min 14 sec |
| CPU time | 11 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,467.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 440.61 MB |
| Peak swap size | 3.44 GB |
| Peak disk usage | 3.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:20:44 (3068): wrapper (7.9.26016): starting
08:20:49 (3068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
08:21:11 (3068): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:21:11 (3068): 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
08:37:00 (3068): C:/Windows/system32/cmd.exe exited; CPU time 700.671875
08:37:00 (3068): app exit status: 0x16
08:37:00 (3068): 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: 2084717 bytes.
Dumping objects ->
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{3835205} normal block at 0x000001315AA44610, 48 bytes long.
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{3835194} normal block at 0x000001315AA445A0, 48 bytes long.
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835141} normal block at 0x000001315AA9B8D0, 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) : {3835137} normal block at 0x000001315AA3A470, 8 bytes long.
Data: < ÖZ1 > 00 00 D6 5A 31 01 00 00
{3834536} normal block at 0x000001315AA9BA70, 140 bytes long.
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Data: < Io\1 > 90 49 6F 5C 31 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001315AA40750, 260 bytes long.
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{288} normal block at 0x000001315AA45570, 16 bytes long.
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{287} normal block at 0x000001315AA44AE0, 48 bytes long.
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{286} normal block at 0x000001315AA45B10, 16 bytes long.
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{285} normal block at 0x000001315AA3F660, 32 bytes long.
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{284} normal block at 0x000001315AA454D0, 16 bytes long.
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{282} normal block at 0x000001315AA45A70, 16 bytes long.
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{281} normal block at 0x000001315AA45520, 16 bytes long.
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{280} normal block at 0x000001315AA45A20, 16 bytes long.
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{279} normal block at 0x000001315AA45480, 16 bytes long.
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{278} normal block at 0x000001315AA45D40, 16 bytes long.
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{277} normal block at 0x000001315AA3FA80, 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 0x000001315AA45430, 16 bytes long.
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{275} normal block at 0x000001315AA38EA0, 320 bytes long.
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{267} normal block at 0x000001315AA45930, 16 bytes long.
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{266} normal block at 0x000001315AA453E0, 16 bytes long.
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{261} normal block at 0x000001315AA44C30, 40 bytes long.
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{260} normal block at 0x000001315AA45700, 16 bytes long.
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{259} normal block at 0x000001315AA45E80, 16 bytes long.
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{258} normal block at 0x000001315AA403E0, 32 bytes long.
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{257} normal block at 0x000001315AA46060, 16 bytes long.
Data: <°b¤Z1 > B0 62 A4 5A 31 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001315AA462B0, 992 bytes long.
Data: <``¤Z1 à ¤Z1 > 60 60 A4 5A 31 01 00 00 E0 03 A4 5A 31 01 00 00
{92} normal block at 0x000001315AA3FFC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001315AA3A740, 16 bytes long.
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Data: < êlœ÷ > 80 EA 6C 9C F7 7F 00 00 00 00 00 00 00 00 00 00
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{66} normal block at 0x000001315AA3AC90, 16 bytes long.
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{65} normal block at 0x000001315AA3AE70, 16 bytes long.
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{64} normal block at 0x000001315AA3AC40, 16 bytes long.
Data: <0 iœ÷ > 30 04 69 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001315AA3AB50, 16 bytes long.
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{62} normal block at 0x000001315AA3ABF0, 16 bytes long.
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{60} normal block at 0x000001315AA3AB00, 16 bytes long.
Data: < Àgœ÷ > 18 C0 67 9C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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