Task 38644590
| Name | shp2_A22_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4698_4 |
| Workunit | 31589745 |
| Created | 8 May 2026, 23:44:22 UTC |
| Sent | 8 May 2026, 23:44:27 UTC |
| Report deadline | 13 May 2026, 23:44:27 UTC |
| Received | 9 May 2026, 0:15:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 3 min 57 sec |
| CPU time | 2 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 757.67 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 2.03 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:11:32 (2568): wrapper (7.9.26016): starting
17:11:32 (2568): 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
17:11:36 (2568): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:36 (2568): 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
17:14:22 (2568): C:/Windows/system32/cmd.exe exited; CPU time 150.703125
17:14:22 (2568): app exit status: 0x16
17:14:22 (2568): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 1971917 bytes.
Dumping objects ->
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{3835309} normal block at 0x0000015CADC0D460, 48 bytes long.
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{3835298} normal block at 0x0000015CADC0D310, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x0000015CABEC4C60, 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: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x0000015CADB80810, 155 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) : {3835231} normal block at 0x0000015CABEBA160, 8 bytes long.
Data: < å«\ > 00 00 E5 AB 5C 01 00 00
{3834583} normal block at 0x0000015CADB80570, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
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Data: <°@ì«\ > B0 40 EC AB 5C 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000015CABEC19D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000015CABEAEA20, 80 bytes long.
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Data: <Àgì«\ > C0 67 EC AB 5C 01 00 00 00 00 00 00 00 00 00 00
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Data: < gì«\ > 98 67 EC AB 5C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000015CABEC5EB0, 16 bytes long.
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{288} normal block at 0x0000015CABEC4950, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000015CABEC6130, 16 bytes long.
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{286} normal block at 0x0000015CABEBEF30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000015CABEC5690, 16 bytes long.
Data: < ë«\ > 00 8F EB AB 5C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000015CABEC5A00, 16 bytes long.
Data: <ØŽë«\ > D8 8E EB AB 5C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000015CABEC64A0, 16 bytes long.
Data: <°Žë«\ > B0 8E EB AB 5C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000015CABEC5E60, 16 bytes long.
Data: < Žë«\ > 88 8E EB AB 5C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000015CABEC5AA0, 16 bytes long.
Data: <`Žë«\ > 60 8E EB AB 5C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000015CABEC55A0, 16 bytes long.
Data: <8Žë«\ > 38 8E EB AB 5C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000015CABEBE090, 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 0x0000015CABEC5AF0, 16 bytes long.
Data: < Žë«\ > 10 8E EB AB 5C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015CABEB8E10, 320 bytes long.
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{275} normal block at 0x0000015CABEC6090, 16 bytes long.
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{273} normal block at 0x0000015CABEBE9F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000015CABEC5BE0, 16 bytes long.
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{268} normal block at 0x0000015CABEC60E0, 16 bytes long.
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{267} normal block at 0x0000015CABEC6400, 16 bytes long.
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{266} normal block at 0x0000015CABEC6220, 16 bytes long.
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{263} normal block at 0x0000015CABEC5A50, 16 bytes long.
Data: <ÀIì«\ > C0 49 EC AB 5C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000015CABEC49C0, 40 bytes long.
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{261} normal block at 0x0000015CABEC58C0, 16 bytes long.
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{260} normal block at 0x0000015CABEC5870, 16 bytes long.
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{259} normal block at 0x0000015CABEBEED0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000015CABEC5640, 16 bytes long.
Data: < eì«\ > 10 65 EC AB 5C 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000015CABEC6510, 992 bytes long.
Data: <@Vì«\ Ðîë«\ > 40 56 EC AB 5C 01 00 00 D0 EE EB AB 5C 01 00 00
{93} normal block at 0x0000015CABEBEF90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000015CABEBA520, 16 bytes long.
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{91} normal block at 0x0000015CABEC4CD0, 40 bytes long.
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{70} normal block at 0x0000015CABEBAAC0, 16 bytes long.
Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000015CABEBACA0, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000015CABEBAE30, 16 bytes long.
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{67} normal block at 0x0000015CABEBA840, 16 bytes long.
Data: <ØW 8ö > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000015CABEBA7A0, 16 bytes long.
Data: <P 8ö > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000015CABEBA4D0, 16 bytes long.
Data: <0 8ö > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000015CABEBA570, 16 bytes long.
Data: <à 8ö > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000015CABEBA070, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000015CABEBA9D0, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000015CABEBA0C0, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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