Task 38643414
| Name | shp2_A11_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7557_3 |
| Workunit | 31589648 |
| Created | 7 May 2026, 13:37:49 UTC |
| Sent | 7 May 2026, 13:37:51 UTC |
| Report deadline | 12 May 2026, 13:37:51 UTC |
| Received | 7 May 2026, 19:09:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639421 |
| Run time | 5 hours 7 min 2 sec |
| CPU time | 5 hours 7 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,488.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 841.02 MB |
| Peak swap size | 12.02 GB |
| Peak disk usage | 3.12 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:07:17 (48472): wrapper (7.9.26016): starting
09:07:17 (48472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
09:07:20 (48472): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:07:20 (48472): 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
14:07:36 (48472): C:/Windows/system32/cmd.exe exited; CPU time 18422.515625
14:07:36 (48472): app exit status: 0x16
14:07:36 (48472): 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: 387110269 bytes.
Dumping objects ->
{3835253} normal block at 0x0000023CF7370A10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835242} normal block at 0x0000023CF73709A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x0000023CF7370930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835220} normal block at 0x0000023CF7370850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x0000023CF7370AF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835178} normal block at 0x0000023CF90491C0, 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) : {3835165} normal block at 0x0000023CF736B080, 8 bytes long.
Data: < 3÷< > 00 00 33 F7 3C 02 00 00
{3833955} normal block at 0x0000023CF736B580, 8 bytes long.
Data: <`Y7÷< > 60 59 37 F7 3C 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023CF7373010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023CF7365E50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000023CF73768E0, 16 bytes long.
Data: <Èv7÷< > C8 76 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023CF7376F70, 16 bytes long.
Data: < v7÷< > A0 76 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023CF736EF50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000023CF73767A0, 16 bytes long.
Data: <xv7÷< > 78 76 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023CF7376B10, 16 bytes long.
Data: <Pv7÷< > 50 76 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023CF7376700, 16 bytes long.
Data: <(v7÷< > 28 76 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023CF7377060, 16 bytes long.
Data: < v7÷< > 00 76 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023CF7370690, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000023CF7376AC0, 16 bytes long.
Data: <øº5÷< > F8 BA 35 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023CF736EE30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000023CF7376F20, 16 bytes long.
Data: <к5÷< > D0 BA 35 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023CF7376A20, 16 bytes long.
Data: <¨º5÷< > A8 BA 35 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023CF7377290, 16 bytes long.
Data: < º5÷< > 80 BA 35 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023CF7377010, 16 bytes long.
Data: <Xº5÷< > 58 BA 35 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023CF7376520, 16 bytes long.
Data: <0º5÷< > 30 BA 35 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023CF7376660, 16 bytes long.
Data: < º5÷< > 08 BA 35 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023CF736F970, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000023CF7376480, 16 bytes long.
Data: <à¹5÷< > E0 B9 35 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023CF735B9E0, 320 bytes long.
Data: < d7÷< pù6÷< > 80 64 37 F7 3C 02 00 00 70 F9 36 F7 3C 02 00 00
{273} normal block at 0x0000023CF7377240, 16 bytes long.
Data: <àu7÷< > E0 75 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023CF73764D0, 16 bytes long.
Data: <¸u7÷< > B8 75 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023CF736FCD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000023CF7377100, 16 bytes long.
Data: < u7÷< > 90 75 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023CF736EE90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000023CF7376610, 16 bytes long.
Data: <Øt7÷< > D8 74 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023CF7376840, 16 bytes long.
Data: <°t7÷< > B0 74 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023CF73763E0, 16 bytes long.
Data: < t7÷< > 88 74 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023CF7377150, 16 bytes long.
Data: <`t7÷< > 60 74 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023CF7376890, 16 bytes long.
Data: <8t7÷< > 38 74 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023CF7376B60, 16 bytes long.
Data: < t7÷< > 10 74 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023CF73771A0, 16 bytes long.
Data: <@ 7÷< > 40 05 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023CF7370540, 40 bytes long.
Data: < q7÷< À‘ ù< > A0 71 37 F7 3C 02 00 00 C0 91 04 F9 3C 02 00 00
{259} normal block at 0x0000023CF7376750, 16 bytes long.
Data: <ðs7÷< > F0 73 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023CF73767F0, 16 bytes long.
Data: <Ès7÷< > C8 73 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023CF736F250, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000023CF73771F0, 16 bytes long.
Data: < s7÷< > A0 73 37 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023CF73773A0, 992 bytes long.
Data: <ðq7÷< Pò6÷< > F0 71 37 F7 3C 02 00 00 50 F2 36 F7 3C 02 00 00
{91} normal block at 0x0000023CF736F0D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000023CF736B8A0, 16 bytes long.
Data: <àê5÷< > E0 EA 35 F7 3C 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000023CF735EAE0, 40 bytes long.
Data: < ¸6÷< Ðð6÷< > A0 B8 36 F7 3C 02 00 00 D0 F0 36 F7 3C 02 00 00
{68} normal block at 0x0000023CF736B990, 16 bytes long.
Data: < ê Eö > 80 EA 16 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023CF736B760, 16 bytes long.
Data: <@é Eö > 40 E9 16 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023CF736AFE0, 16 bytes long.
Data: <øW Eö > F8 57 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023CF736BCB0, 16 bytes long.
Data: <ØW Eö > D8 57 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023CF736BB70, 16 bytes long.
Data: <P Eö > 50 04 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023CF736ADB0, 16 bytes long.
Data: <0 Eö > 30 04 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023CF736B120, 16 bytes long.
Data: <à Eö > E0 02 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023CF736B670, 16 bytes long.
Data: < Eö > 10 04 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023CF736B530, 16 bytes long.
Data: <p Eö > 70 04 13 45 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023CF736B490, 16 bytes long.
Data: < À Eö > 18 C0 11 45 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra