Task 38625049
| Name | cdk8_A07_A15_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND7255_2 |
| Workunit | 31575190 |
| Created | 23 Apr 2026, 9:00:26 UTC |
| Sent | 23 Apr 2026, 9:00:34 UTC |
| Report deadline | 28 Apr 2026, 9:00:34 UTC |
| Received | 23 Apr 2026, 9:09:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606121 |
| Run time | 6 min 21 sec |
| CPU time | 4 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,953.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 754.91 MB |
| Peak swap size | 5.56 GB |
| Peak disk usage | 3.64 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Az oper�ci�s rendszer nem tudja futtatni a k�vetkez� programot: (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:03:17 (13668): wrapper (7.9.26016): starting
11:03:17 (13668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
11:03:19 (13668): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:03:19 (13668): 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 'E:\ProgramData\BOINC\slots\7\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 'E:\ProgramData\BOINC\slots\7\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 "E:\ProgramData\BOINC\slots\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\7\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
11:07:40 (13668): C:/Windows/system32/cmd.exe exited; CPU time 243.265625
11:07:40 (13668): app exit status: 0x16
11:07:40 (13668): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 3870219 bytes.
Dumping objects ->
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{3835242} normal block at 0x0000025C35A20840, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x0000025C35A21170, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835220} normal block at 0x0000025C35A21100, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x0000025C35A21410, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835178} normal block at 0x0000025C35B44730, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835167} normal block at 0x0000025C3401DD10, 145 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) : {3835164} normal block at 0x0000025C33FC6D50, 8 bytes long.
Data: < ú3\ > 00 00 FA 33 5C 02 00 00
{3834552} normal block at 0x0000025C3401EBB0, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x0000025C33FC71B0, 8 bytes long.
Data: <ÐѬ5\ > D0 D1 AC 35 5C 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000025C33FD2380, 260 bytes long.
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{291} normal block at 0x0000025C33FBD8A0, 80 bytes long.
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{288} normal block at 0x0000025C33FCDE70, 32 bytes long.
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{287} normal block at 0x0000025C33FD3960, 16 bytes long.
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Data: <pGý3\ > 70 47 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025C33FD4220, 16 bytes long.
Data: <HGý3\ > 48 47 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025C33FD3690, 16 bytes long.
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{283} normal block at 0x0000025C33FCBD50, 48 bytes long.
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{282} normal block at 0x0000025C33FD3FF0, 16 bytes long.
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{281} normal block at 0x0000025C33FCD7B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000025C33FD41D0, 16 bytes long.
Data: <p3ý3\ > 70 33 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025C33FD4400, 16 bytes long.
Data: <H3ý3\ > 48 33 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025C33FD4360, 16 bytes long.
Data: < 3ý3\ > 20 33 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000025C33FD3BE0, 16 bytes long.
Data: <ø2ý3\ > F8 32 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025C33FD4090, 16 bytes long.
Data: <Ð2ý3\ > D0 32 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000025C33FD3FA0, 16 bytes long.
Data: <¨2ý3\ > A8 32 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025C33FCDDB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000025C33FD39B0, 16 bytes long.
Data: < 2ý3\ > 80 32 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025C33FD3280, 320 bytes long.
Data: <°9ý3\ °Ýü3\ > B0 39 FD 33 5C 02 00 00 B0 DD FC 33 5C 02 00 00
{270} normal block at 0x0000025C33FD40E0, 16 bytes long.
Data: < Gý3\ > 00 47 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025C33FD3780, 16 bytes long.
Data: <ØFý3\ > D8 46 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025C33FCD6F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000025C33FD37D0, 16 bytes long.
Data: <°Fý3\ > B0 46 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025C33FCD5D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000025C33FD3910, 16 bytes long.
Data: <øEý3\ > F8 45 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025C33FD3DC0, 16 bytes long.
Data: <ÐEý3\ > D0 45 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025C33FD38C0, 16 bytes long.
Data: <¨Eý3\ > A8 45 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000025C33FD3730, 16 bytes long.
Data: < Eý3\ > 80 45 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025C33FD35F0, 16 bytes long.
Data: <XEý3\ > 58 45 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000025C33FD4310, 16 bytes long.
Data: <0Eý3\ > 30 45 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025C33FD4180, 16 bytes long.
Data: < ¼ü3\ > 00 BC FC 33 5C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000025C33FCBC00, 40 bytes long.
Data: < Aý3\ 0G´5\ > 80 41 FD 33 5C 02 00 00 30 47 B4 35 5C 02 00 00
{256} normal block at 0x0000025C33FD43B0, 16 bytes long.
Data: < Eý3\ > 10 45 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000025C33FD36E0, 16 bytes long.
Data: <èDý3\ > E8 44 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000025C33FCD210, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000025C33FD3870, 16 bytes long.
Data: <ÀDý3\ > C0 44 FD 33 5C 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000025C33FD44C0, 992 bytes long.
Data: <p8ý3\ Òü3\ > 70 38 FD 33 5C 02 00 00 10 D2 FC 33 5C 02 00 00
{88} normal block at 0x0000025C33FCDF30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000025C33FC6D00, 16 bytes long.
Data: <ð¿ü3\ > F0 BF FC 33 5C 02 00 00 00 00 00 00 00 00 00 00
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{65} normal block at 0x0000025C33FC6CB0, 16 bytes long.
Data: < êI ö > 80 EA 49 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025C33FC7610, 16 bytes long.
Data: <@éI ö > 40 E9 49 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025C33FC7390, 16 bytes long.
Data: <øWF ö > F8 57 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025C33FC7B60, 16 bytes long.
Data: <ØWF ö > D8 57 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025C33FC75C0, 16 bytes long.
Data: <P F ö > 50 04 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000025C33FC7020, 16 bytes long.
Data: <0 F ö > 30 04 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000025C33FC7570, 16 bytes long.
Data: <à F ö > E0 02 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000025C33FC7930, 16 bytes long.
Data: < F ö > 10 04 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000025C33FC6F30, 16 bytes long.
Data: <p F ö > 70 04 46 14 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000025C33FC78E0, 16 bytes long.
Data: < ÀD ö > 18 C0 44 14 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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