Task 38637290
| Name | tnks2_A18_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1451_1 |
| Workunit | 31585289 |
| Created | 29 Apr 2026, 14:33:02 UTC |
| Sent | 29 Apr 2026, 14:33:03 UTC |
| Report deadline | 4 May 2026, 14:33:03 UTC |
| Received | 29 Apr 2026, 15:03:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 615648 |
| Run time | 3 min 3 sec |
| CPU time | 1 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,153.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 619.03 MB |
| Peak swap size | 12.89 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:59:46 (38264): wrapper (7.9.26016): starting
16:59:46 (38264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
16:59:47 (38264): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:59:47 (38264): 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
17:01:55 (38264): C:/Windows/system32/cmd.exe exited; CPU time 112.437500
17:01:55 (38264): app exit status: 0x16
17:01:55 (38264): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 2562369 bytes.
Dumping objects ->
{3835275} normal block at 0x000001F1306048B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835264} normal block at 0x000001F1306045A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000001F12E844A50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835242} normal block at 0x000001F12E845000, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000001F12E844E40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835200} normal block at 0x000001F13057B880, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835187} normal block at 0x000001F12E83DCF0, 8 bytes long.
Data: < Á.ñ > 00 00 C1 2E F1 01 00 00
{3833959} normal block at 0x000001F12E83DF70, 8 bytes long.
Data: <ðØ‚.ñ > F0 D8 82 2E F1 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F12E830BB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F12E832650, 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 0x000001F12E846520, 16 bytes long.
Data: < j„.ñ > 98 6A 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F12E8462F0, 16 bytes long.
Data: <pj„.ñ > 70 6A 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F12E83FAD0, 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 0x000001F12E8464D0, 16 bytes long.
Data: <Hj„.ñ > 48 6A 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F12E846610, 16 bytes long.
Data: < j„.ñ > 20 6A 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F12E8459E0, 16 bytes long.
Data: <øi„.ñ > F8 69 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F12E846070, 16 bytes long.
Data: <Ði„.ñ > D0 69 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F12E844970, 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 0x000001F12E8463E0, 16 bytes long.
Data: <(ð‚.ñ > 28 F0 82 2E F1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F12E83FD70, 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 0x000001F12E846430, 16 bytes long.
Data: < ð‚.ñ > 00 F0 82 2E F1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F12E845D50, 16 bytes long.
Data: <Øï‚.ñ > D8 EF 82 2E F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F12E8460C0, 16 bytes long.
Data: <°ï‚.ñ > B0 EF 82 2E F1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F12E8457B0, 16 bytes long.
Data: < ï‚.ñ > 88 EF 82 2E F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F12E846020, 16 bytes long.
Data: <`ï‚.ñ > 60 EF 82 2E F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F12E845850, 16 bytes long.
Data: <8ï‚.ñ > 38 EF 82 2E F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F12E8402B0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{277} normal block at 0x000001F12E846250, 16 bytes long.
Data: < ï‚.ñ > 10 EF 82 2E F1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F12E82EF10, 320 bytes long.
Data: <Pb„.ñ ° „.ñ > 50 62 84 2E F1 01 00 00 B0 02 84 2E F1 01 00 00
{275} normal block at 0x000001F12E8458F0, 16 bytes long.
Data: <°i„.ñ > B0 69 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F12E8465C0, 16 bytes long.
Data: < i„.ñ > 88 69 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F12E83FFB0, 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 0x000001F12E846200, 16 bytes long.
Data: <`i„.ñ > 60 69 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F12E83FA70, 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 0x000001F12E8458A0, 16 bytes long.
Data: <¨h„.ñ > A8 68 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F12E845F30, 16 bytes long.
Data: < h„.ñ > 80 68 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F12E845CB0, 16 bytes long.
Data: <Xh„.ñ > 58 68 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F12E845BC0, 16 bytes long.
Data: <0h„.ñ > 30 68 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F12E846480, 16 bytes long.
Data: < h„.ñ > 08 68 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F12E8461B0, 16 bytes long.
Data: <àg„.ñ > E0 67 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F12E845940, 16 bytes long.
Data: <0K„.ñ > 30 4B 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F12E844B30, 40 bytes long.
Data: <@Y„.ñ ¸W0ñ > 40 59 84 2E F1 01 00 00 80 B8 57 30 F1 01 00 00
{261} normal block at 0x000001F12E845EE0, 16 bytes long.
Data: <Àg„.ñ > C0 67 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F12E845F80, 16 bytes long.
Data: < g„.ñ > 98 67 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F12E83F710, 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 0x000001F12E846160, 16 bytes long.
Data: <pg„.ñ > 70 67 84 2E F1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F12E846770, 992 bytes long.
Data: <`a„.ñ ÷ƒ.ñ > 60 61 84 2E F1 01 00 00 10 F7 83 2E F1 01 00 00
{93} normal block at 0x000001F12E83F770, 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 0x000001F12E83D750, 16 bytes long.
Data: <PÔ‚.ñ > 50 D4 82 2E F1 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F12E82D450, 40 bytes long.
Data: <P׃.ñ p÷ƒ.ñ > 50 D7 83 2E F1 01 00 00 70 F7 83 2E F1 01 00 00
{70} normal block at 0x000001F12E83E060, 16 bytes long.
Data: < êƯö > 80 EA C6 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F12E83D6B0, 16 bytes long.
Data: <@éƯö > 40 E9 C6 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F12E83DAC0, 16 bytes long.
Data: <øWïö > F8 57 C3 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F12E83D2A0, 16 bytes long.
Data: <ØWïö > D8 57 C3 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F12E83DA70, 16 bytes long.
Data: <P ïö > 50 04 C3 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F12E83D2F0, 16 bytes long.
Data: <0 ïö > 30 04 C3 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F12E83E010, 16 bytes long.
Data: <à ïö > E0 02 C3 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F12E83DCA0, 16 bytes long.
Data: < ïö > 10 04 C3 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F12E83D430, 16 bytes long.
Data: <p ïö > 70 04 C3 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F12E83E100, 16 bytes long.
Data: < ÀÁ¯ö > 18 C0 C1 AF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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