Task 38644486
| Name | shp2_A12_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0258_9 |
| Workunit | 31589652 |
| Created | 8 May 2026, 18:47:15 UTC |
| Sent | 8 May 2026, 18:47:20 UTC |
| Report deadline | 13 May 2026, 18:47:20 UTC |
| Received | 9 May 2026, 12:17:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644191 |
| Run time | 34 min 56 sec |
| CPU time | 33 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,721.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 719.43 MB |
| Peak swap size | 3.80 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:43:35 (20380): wrapper (7.9.26016): starting
13:43:35 (20380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
13:43:37 (20380): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:43:37 (20380): 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
14:17:36 (20380): C:/Windows/system32/cmd.exe exited; CPU time 2015.828125
14:17:36 (20380): app exit status: 0x16
14:17:36 (20380): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 28583549 bytes.
Dumping objects ->
{3835298} normal block at 0x000001C2FA865710, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001C2FA865320, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001C2FA865630, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000001C2FA8655C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001C2FA865470, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000001C2FC454BB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000001C2FC46E6F0, 235 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) : {3835209} normal block at 0x000001C2FA85DD70, 8 bytes long.
Data: < ¹úÂ > 00 00 B9 FA C2 01 00 00
{3834587} normal block at 0x000001C2FC46E880, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001C2FA85D8C0, 8 bytes long.
Data: < ç6ü > 10 E7 36 FC C2 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C2FA851050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C2FA852120, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001C2FA8669E0, 16 bytes long.
Data: <8q†úÂ > 38 71 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C2FA8660D0, 16 bytes long.
Data: < q†úÂ > 10 71 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C2FA8606D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001C2FA865EF0, 16 bytes long.
Data: <èp†úÂ > E8 70 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C2FA866850, 16 bytes long.
Data: <Àp†úÂ > C0 70 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C2FA866080, 16 bytes long.
Data: < p†úÂ > 98 70 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C2FA866030, 16 bytes long.
Data: <pp†úÂ > 70 70 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C2FA865390, 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 0x000001C2FA866800, 16 bytes long.
Data: <xö„úÂ > 78 F6 84 FA C2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C2FA8603D0, 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 0x000001C2FA866260, 16 bytes long.
Data: <Pö„úÂ > 50 F6 84 FA C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C2FA866B70, 16 bytes long.
Data: <(ö„úÂ > 28 F6 84 FA C2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C2FA8667B0, 16 bytes long.
Data: < ö„úÂ > 00 F6 84 FA C2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C2FA865EA0, 16 bytes long.
Data: <Øõ„úÂ > D8 F5 84 FA C2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C2FA866B20, 16 bytes long.
Data: <°õ„úÂ > B0 F5 84 FA C2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C2FA8668F0, 16 bytes long.
Data: < õ„úÂ > 88 F5 84 FA C2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C2FA860130, 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 0x000001C2FA865F90, 16 bytes long.
Data: <`õ„úÂ > 60 F5 84 FA C2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C2FA84F560, 320 bytes long.
Data: < _†úÂ 0 †úÂ > 90 5F 86 FA C2 01 00 00 30 01 86 FA C2 01 00 00
{275} normal block at 0x000001C2FA866210, 16 bytes long.
Data: <Pp†úÂ > 50 70 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C2FA866120, 16 bytes long.
Data: <(p†úÂ > 28 70 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C2FA860670, 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 0x000001C2FA866DA0, 16 bytes long.
Data: < p†úÂ > 00 70 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C2FA85FB90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001C2FA866A30, 16 bytes long.
Data: <Ho†úÂ > 48 6F 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C2FA866490, 16 bytes long.
Data: < o†úÂ > 20 6F 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C2FA865E50, 16 bytes long.
Data: <øn†úÂ > F8 6E 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C2FA866AD0, 16 bytes long.
Data: <Ðn†úÂ > D0 6E 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C2FA866D50, 16 bytes long.
Data: <¨n†úÂ > A8 6E 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C2FA866580, 16 bytes long.
Data: < n†úÂ > 80 6E 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C2FA866D00, 16 bytes long.
Data: < W†úÂ > 80 57 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C2FA865780, 40 bytes long.
Data: < m†ú °KEü > 00 6D 86 FA C2 01 00 00 B0 4B 45 FC C2 01 00 00
{261} normal block at 0x000001C2FA866670, 16 bytes long.
Data: <`n†úÂ > 60 6E 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C2FA866710, 16 bytes long.
Data: <8n†úÂ > 38 6E 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C2FA85FE90, 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 0x000001C2FA866BC0, 16 bytes long.
Data: < n†úÂ > 10 6E 86 FA C2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C2FA866E10, 992 bytes long.
Data: <Àk†úÂ þ…úÂ > C0 6B 86 FA C2 01 00 00 90 FE 85 FA C2 01 00 00
{93} normal block at 0x000001C2FA860730, 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 0x000001C2FA85DB40, 16 bytes long.
Data: < è„úÂ > A0 E8 84 FA C2 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001C2FA84E8A0, 40 bytes long.
Data: <@Û…úÂ 0 †úÂ > 40 DB 85 FA C2 01 00 00 30 07 86 FA C2 01 00 00
{70} normal block at 0x000001C2FA85D9B0, 16 bytes long.
Data: < ê2l÷ > 80 EA 32 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C2FA85E0E0, 16 bytes long.
Data: <@é2l÷ > 40 E9 32 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C2FA85DAA0, 16 bytes long.
Data: <øW/l÷ > F8 57 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C2FA85DD20, 16 bytes long.
Data: <ØW/l÷ > D8 57 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C2FA85E180, 16 bytes long.
Data: <P /l÷ > 50 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C2FA85DE60, 16 bytes long.
Data: <0 /l÷ > 30 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C2FA85DF00, 16 bytes long.
Data: <à /l÷ > E0 02 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C2FA85E4A0, 16 bytes long.
Data: < /l÷ > 10 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C2FA85D780, 16 bytes long.
Data: <p /l÷ > 70 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C2FA85DCD0, 16 bytes long.
Data: < À-l÷ > 18 C0 2D 6C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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