Task 38643679
| Name | shp2_A12_A04_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9627_4 |
| Workunit | 31589657 |
| Created | 7 May 2026, 17:24:35 UTC |
| Sent | 7 May 2026, 17:24:38 UTC |
| Report deadline | 12 May 2026, 17:24:38 UTC |
| Received | 7 May 2026, 18:17:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618370 |
| Run time | 49 min 13 sec |
| CPU time | 48 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 85,530.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 800.21 MB |
| Peak swap size | 13.82 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:25:50 (37248): wrapper (7.9.26016): starting
18:25:50 (37248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
18:25:53 (37248): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:25:53 (37248): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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 "D:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\2\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
19:15:48 (37248): C:/Windows/system32/cmd.exe exited; CPU time 2882.609375
19:15:48 (37248): app exit status: 0x16
19:15:48 (37248): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 61226002 bytes.
Dumping objects ->
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Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x0000022F48484F30, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x0000022F48485010, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x0000022F48484AD0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x0000022F484849F0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x0000022F4A1795D0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835140} normal block at 0x0000022F4A18D6B0, 85 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 0x0000022F4847ECE0, 8 bytes long.
Data: < @H/ > 00 00 40 48 2F 02 00 00
{3834542} normal block at 0x0000022F4A18DC50, 85 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 0x0000022F4847F6E0, 8 bytes long.
Data: <àCHH/ > E0 43 48 48 2F 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022F48480AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000022F48476520, 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 0x0000022F484861E0, 16 bytes long.
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Data: <ÀhHH/ > C0 68 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022F48480780, 32 bytes long.
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{295} normal block at 0x0000022F484860A0, 16 bytes long.
Data: < hHH/ > 98 68 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
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Data: <phHH/ > 70 68 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022F48486410, 16 bytes long.
Data: <HhHH/ > 48 68 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022F484856F0, 16 bytes long.
Data: < hHH/ > 20 68 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022F48484BB0, 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 0x0000022F48486190, 16 bytes long.
Data: < èGH/ > 88 E8 47 48 2F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022F48480900, 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 0x0000022F48486000, 16 bytes long.
Data: <`èGH/ > 60 E8 47 48 2F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022F484858D0, 16 bytes long.
Data: <8èGH/ > 38 E8 47 48 2F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022F48485BF0, 16 bytes long.
Data: < èGH/ > 10 E8 47 48 2F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022F48485BA0, 16 bytes long.
Data: <èçGH/ > E8 E7 47 48 2F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022F48485A60, 16 bytes long.
Data: <ÀçGH/ > C0 E7 47 48 2F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022F48485D30, 16 bytes long.
Data: < çGH/ > 98 E7 47 48 2F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022F484800C0, 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 0x0000022F48485650, 16 bytes long.
Data: <pçGH/ > 70 E7 47 48 2F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022F4847E770, 320 bytes long.
Data: <PVHH/ À HH/ > 50 56 48 48 2F 02 00 00 C0 00 48 48 2F 02 00 00
{278} normal block at 0x0000022F48485B50, 16 bytes long.
Data: < hHH/ > 00 68 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022F48485FB0, 16 bytes long.
Data: <ØgHH/ > D8 67 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022F484808A0, 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 0x0000022F48485F10, 16 bytes long.
Data: <°gHH/ > B0 67 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022F4847FF40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000022F48485B00, 16 bytes long.
Data: <øfHH/ > F8 66 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022F48486500, 16 bytes long.
Data: <ÐfHH/ > D0 66 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022F48485E70, 16 bytes long.
Data: <¨fHH/ > A8 66 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022F48486230, 16 bytes long.
Data: < fHH/ > 80 66 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022F48485AB0, 16 bytes long.
Data: <XfHH/ > 58 66 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022F484863C0, 16 bytes long.
Data: <0fHH/ > 30 66 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022F48485EC0, 16 bytes long.
Data: <ÀNHH/ > C0 4E 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022F48484EC0, 40 bytes long.
Data: <À^HH/ Е J/ > C0 5E 48 48 2F 02 00 00 D0 95 17 4A 2F 02 00 00
{264} normal block at 0x0000022F48485E20, 16 bytes long.
Data: < fHH/ > 10 66 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022F48486140, 16 bytes long.
Data: <èeHH/ > E8 65 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022F4847FC40, 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 0x0000022F48485F60, 16 bytes long.
Data: <ÀeHH/ > C0 65 48 48 2F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022F484865C0, 992 bytes long.
Data: <`_HH/ @üGH/ > 60 5F 48 48 2F 02 00 00 40 FC 47 48 2F 02 00 00
{96} normal block at 0x0000022F4847FDC0, 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 0x0000022F4847F5F0, 16 bytes long.
Data: <ÀåFH/ > C0 E5 46 48 2F 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000022F4846E5C0, 40 bytes long.
Data: <ðõGH/ ÀýGH/ > F0 F5 47 48 2F 02 00 00 C0 FD 47 48 2F 02 00 00
{73} normal block at 0x0000022F4847EEC0, 16 bytes long.
Data: < ê—ñö > 80 EA 97 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022F4847F550, 16 bytes long.
Data: <@é—ñö > 40 E9 97 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022F4847EE70, 16 bytes long.
Data: <øW”ñö > F8 57 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022F4847EC40, 16 bytes long.
Data: <ØW”ñö > D8 57 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022F4847F640, 16 bytes long.
Data: <P ”ñö > 50 04 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022F4847EB00, 16 bytes long.
Data: <0 ”ñö > 30 04 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022F4847EB50, 16 bytes long.
Data: <à ”ñö > E0 02 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022F4847EBF0, 16 bytes long.
Data: < ”ñö > 10 04 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022F4847F870, 16 bytes long.
Data: <p ”ñö > 70 04 94 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022F4847EE20, 16 bytes long.
Data: < À’ñö > 18 C0 92 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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