Task 38644670
| Name | shp2_A10_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7009_7 |
| Workunit | 31589642 |
| Created | 9 May 2026, 5:28:54 UTC |
| Sent | 9 May 2026, 5:29:02 UTC |
| Report deadline | 14 May 2026, 5:29:02 UTC |
| Received | 9 May 2026, 5:32:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632144 |
| Run time | 1 min 31 sec |
| CPU time | 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.63 MB |
| Peak swap size | 7.03 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:30:41 (59740): wrapper (7.9.26016): starting
22:30:41 (59740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
22:30:42 (59740): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:30:42 (59740): 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
22:31:30 (59740): C:/Windows/system32/cmd.exe exited; CPU time 34.546875
22:31:30 (59740): app exit status: 0x16
22:31:30 (59740): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 1483349 bytes.
Dumping objects ->
{3835628} normal block at 0x00000163C4BD5C20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835617} normal block at 0x00000163C4BD5980, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835606} normal block at 0x00000163C4BD5910, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835595} normal block at 0x00000163C4BD5BB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835584} normal block at 0x00000163C4BD58A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835553} normal block at 0x00000163C68D6180, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x00000163C68EF7B0, 102 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) : {3835539} normal block at 0x00000163C4BCE470, 8 bytes long.
Data: < Åc > 00 00 01 C5 63 01 00 00
{3834718} normal block at 0x00000163C68EF700, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x00000163C4BCE970, 8 bytes long.
Data: <`á~Æc > 60 E1 7E C6 63 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000163C4BC1640, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000163C4BC2CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000163C4BD6E30, 16 bytes long.
Data: <Øu½Äc > D8 75 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000163C4BD6D90, 16 bytes long.
Data: <°u½Äc > B0 75 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000163C4BD07E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000163C4BD6CF0, 16 bytes long.
Data: < u½Äc > 88 75 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000163C4BD6C50, 16 bytes long.
Data: <`u½Äc > 60 75 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000163C4BD6520, 16 bytes long.
Data: <8u½Äc > 38 75 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000163C4BD6A20, 16 bytes long.
Data: < u½Äc > 10 75 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000163C4BD5D70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000163C4BD6A70, 16 bytes long.
Data: <hô»Äc > 68 F4 BB C4 63 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000163C4BD0660, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000163C4BD71F0, 16 bytes long.
Data: <@ô»Äc > 40 F4 BB C4 63 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000163C4BD6980, 16 bytes long.
Data: < ô»Äc > 18 F4 BB C4 63 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000163C4BD6E80, 16 bytes long.
Data: <ðó»Äc > F0 F3 BB C4 63 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000163C4BD7010, 16 bytes long.
Data: <Èó»Äc > C8 F3 BB C4 63 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000163C4BD6CA0, 16 bytes long.
Data: <ʗȀc > A0 F3 BB C4 63 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000163C4BD6C00, 16 bytes long.
Data: <xó»Äc > 78 F3 BB C4 63 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000163C4BD0360, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000163C4BD68E0, 16 bytes long.
Data: <Pó»Äc > 50 F3 BB C4 63 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000163C4BBF350, 320 bytes long.
Data: <àh½Äc ` ½Äc > E0 68 BD C4 63 01 00 00 60 03 BD C4 63 01 00 00
{271} normal block at 0x00000163C4BD6B60, 16 bytes long.
Data: <ðt½Äc > F0 74 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000163C4BD6890, 16 bytes long.
Data: <Èt½Äc > C8 74 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000163C4BD0960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000163C4BD6BB0, 16 bytes long.
Data: < t½Äc > A0 74 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000163C4BD0A80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000163C4BD6840, 16 bytes long.
Data: <ès½Äc > E8 73 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000163C4BD6AC0, 16 bytes long.
Data: <Às½Äc > C0 73 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000163C4BD67F0, 16 bytes long.
Data: < s½Äc > 98 73 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000163C4BD6D40, 16 bytes long.
Data: <ps½Äc > 70 73 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000163C4BD6930, 16 bytes long.
Data: <Hs½Äc > 48 73 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000163C4BD67A0, 16 bytes long.
Data: < s½Äc > 20 73 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000163C4BD69D0, 16 bytes long.
Data: <àV½Äc > E0 56 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000163C4BD56E0, 40 bytes long.
Data: <Ði½Äc a Æc > D0 69 BD C4 63 01 00 00 80 61 8D C6 63 01 00 00
{257} normal block at 0x00000163C4BD6610, 16 bytes long.
Data: < s½Äc > 00 73 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000163C4BD65C0, 16 bytes long.
Data: <Ør½Äc > D8 72 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000163C4BD1140, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000163C4BD6F70, 16 bytes long.
Data: <°r½Äc > B0 72 BD C4 63 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000163C4BD72B0, 992 bytes long.
Data: <po½Äc @ ½Äc > 70 6F BD C4 63 01 00 00 40 11 BD C4 63 01 00 00
{89} normal block at 0x00000163C4BD03C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000163C4BCE1A0, 16 bytes long.
Data: <ÀÙ»Äc > C0 D9 BB C4 63 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000163C4BBD9C0, 40 bytes long.
Data: < á¼Äc À ½Äc > A0 E1 BC C4 63 01 00 00 C0 03 BD C4 63 01 00 00
{66} normal block at 0x00000163C4BCE7E0, 16 bytes long.
Data: < ê ±ö > 80 EA 11 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000163C4BCE150, 16 bytes long.
Data: <@é ±ö > 40 E9 11 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000163C4BCDD90, 16 bytes long.
Data: <øW ±ö > F8 57 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000163C4BCDC50, 16 bytes long.
Data: <ØW ±ö > D8 57 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000163C4BCE790, 16 bytes long.
Data: <P ±ö > 50 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000163C4BCDE30, 16 bytes long.
Data: <0 ±ö > 30 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000163C4BCEA10, 16 bytes long.
Data: <à ±ö > E0 02 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000163C4BCE920, 16 bytes long.
Data: < ±ö > 10 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000163C4BCDBB0, 16 bytes long.
Data: <p ±ö > 70 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000163C4BCE2E0, 16 bytes long.
Data: < À ±ö > 18 C0 0C B1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra