Task 38643341
| Name | shp2_A22_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3723_3 |
| Workunit | 31589749 |
| Created | 7 May 2026, 12:40:06 UTC |
| Sent | 7 May 2026, 12:40:23 UTC |
| Report deadline | 12 May 2026, 12:40:23 UTC |
| Received | 7 May 2026, 15:15:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609950 |
| Run time | 2 hours 33 min 44 sec |
| CPU time | 2 hours 23 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,440.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.25 MB |
| Peak swap size | 13.20 GB |
| Peak disk usage | 3.44 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>
08:41:40 (4652): wrapper (7.9.26016): starting
08:41:40 (4652): 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
08:41:43 (4652): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:41:43 (4652): 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\41\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\41\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\41\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\41\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\41\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\41\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\41\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
11:14:16 (4652): C:/Windows/system32/cmd.exe exited; CPU time 8621.234375
11:14:16 (4652): app exit status: 0x16
11:14:16 (4652): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 185842435 bytes.
Dumping objects ->
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{3835269} normal block at 0x000001F25183B3D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001F251814CE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835247} normal block at 0x000001F251814C70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001F251814C00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835205} normal block at 0x000001F25357B780, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x000001F25186B900, 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) : {3835191} normal block at 0x000001F25180DE30, 8 bytes long.
Data: < yQò > 00 00 79 51 F2 01 00 00
{3834571} normal block at 0x000001F25186B5C0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001F25180E060, 8 bytes long.
Data: <PC]Sò > 50 43 5D 53 F2 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F251810D70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F2518067F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001F251815820, 16 bytes long.
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Data: <ði Qò > F0 69 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F25180F620, 32 bytes long.
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{293} normal block at 0x000001F251815A00, 16 bytes long.
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{292} normal block at 0x000001F2518162C0, 16 bytes long.
Data: <Pi Qò > 50 69 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F251814D50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001F2518157D0, 16 bytes long.
Data: <x“ Qò > 78 93 80 51 F2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F25180F800, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001F251815730, 16 bytes long.
Data: <P“ Qò > 50 93 80 51 F2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F251815CD0, 16 bytes long.
Data: <(“ Qò > 28 93 80 51 F2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F251816590, 16 bytes long.
Data: < “ Qò > 00 93 80 51 F2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F251815C30, 16 bytes long.
Data: <Ø’ Qò > D8 92 80 51 F2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F251816680, 16 bytes long.
Data: <°’ Qò > B0 92 80 51 F2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F2518161D0, 16 bytes long.
Data: < ’ Qò > 88 92 80 51 F2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F25180F020, 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 0x000001F251816540, 16 bytes long.
Data: <`’ Qò > 60 92 80 51 F2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F251809260, 320 bytes long.
Data: <@e Qò ð Qò > 40 65 81 51 F2 01 00 00 20 F0 80 51 F2 01 00 00
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Data: < i Qò > 08 69 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F25180FC20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001F2518160E0, 16 bytes long.
Data: <àh Qò > E0 68 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F25180F6E0, 32 bytes long.
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{272} normal block at 0x000001F251816400, 16 bytes long.
Data: < h Qò > 00 68 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F2518164A0, 16 bytes long.
Data: <Øg Qò > D8 67 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F2518163B0, 16 bytes long.
Data: <°g Qò > B0 67 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F251815FF0, 16 bytes long.
Data: < g Qò > 88 67 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
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Data: <`g Qò > 60 67 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F251815F50, 16 bytes long.
Data: <ðH Qò > F0 48 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F2518148F0, 40 bytes long.
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{264} normal block at 0x000001F251815BE0, 16 bytes long.
Data: <@g Qò > 40 67 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F251815780, 16 bytes long.
Data: < g Qò > 18 67 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F25180F260, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001F251815910, 16 bytes long.
Data: <ðf Qò > F0 66 81 51 F2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F2518166F0, 992 bytes long.
Data: < Y Qò `ò Qò > 10 59 81 51 F2 01 00 00 60 F2 80 51 F2 01 00 00
{96} normal block at 0x000001F25180F2C0, 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 0x000001F25180D980, 16 bytes long.
Data: <PÂ Qò > 50 C2 7F 51 F2 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001F2517FC250, 40 bytes long.
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{73} normal block at 0x000001F25180E100, 16 bytes long.
Data: < ê24ö > 80 EA 32 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F25180E290, 16 bytes long.
Data: <@é24ö > 40 E9 32 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F25180DCF0, 16 bytes long.
Data: <øW/4ö > F8 57 2F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F25180E420, 16 bytes long.
Data: <ØW/4ö > D8 57 2F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F25180D7A0, 16 bytes long.
Data: <P /4ö > 50 04 2F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F25180DC00, 16 bytes long.
Data: <0 /4ö > 30 04 2F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F25180D610, 16 bytes long.
Data: <à /4ö > E0 02 2F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F25180DD40, 16 bytes long.
Data: < /4ö > 10 04 2F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F25180DDE0, 16 bytes long.
Data: <p /4ö > 70 04 2F 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F25180E330, 16 bytes long.
Data: < À-4ö > 18 C0 2D 34 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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