Task 38608649

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>
09:08:19 (38156): wrapper (7.9.26016): starting
09:08:19 (38156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
09:08:20 (38156): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:08:20 (38156): 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\1\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\1\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.
16:33:18 (25500): wrapper (7.9.26016): starting
16:33:18 (25500): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\1\tmp.
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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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
18:32:28 (25500): C:/Windows/system32/cmd.exe exited; CPU time 6819.328125
18:32:28 (25500): app exit status: 0x16
18:32:28 (25500): 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: 137090630 bytes.
Dumping objects ->
{1621} normal block at 0x000001B050CA4D30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1610} normal block at 0x000001B050CA4BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1599} normal block at 0x000001B050CA4CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1588} normal block at 0x000001B050CA4C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1577} normal block at 0x000001B050CA4F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1546} normal block at 0x000001B050C8F060, 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) : {1533} normal block at 0x000001B050CA6120, 8 bytes long.
 Data: <   Q    > 00 00 1E 51 B0 01 00 00 
{305} normal block at 0x000001B050CA6350, 8 bytes long.
 Data: <@l P    > 40 6C CA 50 B0 01 00 00 
{296} normal block at 0x000001B050C92420, 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 0x000001B050CA5DB0, 16 bytes long.
 Data: <Hk P            > 48 6B CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B050CA5D60, 16 bytes long.
 Data: < k P            > 20 6B CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B050C9FBF0, 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 0x000001B050CA67B0, 16 bytes long.
 Data: < j P            > F8 6A CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B050CA64E0, 16 bytes long.
 Data: < j P            > D0 6A CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B050CA6440, 16 bytes long.
 Data: < j P            > A8 6A CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B050CA5BD0, 16 bytes long.
 Data: < j P            > 80 6A CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B050CA4EF0, 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 0x000001B050CA6030, 16 bytes long.
 Data: <h+ P            > 68 2B C9 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B050C9FF50, 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 0x000001B050CA6760, 16 bytes long.
 Data: <@+ P            > 40 2B C9 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B050CA5B80, 16 bytes long.
 Data: < + P            > 18 2B C9 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B050CA65D0, 16 bytes long.
 Data: < * P            > F0 2A C9 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B050CA63F0, 16 bytes long.
 Data: < * P            > C8 2A C9 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B050CA6210, 16 bytes long.
 Data: < * P            > A0 2A C9 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B050CA61C0, 16 bytes long.
 Data: <x* P            > 78 2A C9 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B050CA0250, 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 0x000001B050CA5900, 16 bytes long.
 Data: <P* P            > 50 2A C9 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B050C92A50, 320 bytes long.
 Data: < Y P    P  P    > 00 59 CA 50 B0 01 00 00 50 02 CA 50 B0 01 00 00 
{275} normal block at 0x000001B050CA5D10, 16 bytes long.
 Data: <`j P            > 60 6A CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B050CA5AE0, 16 bytes long.
 Data: <8j P            > 38 6A CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B050C9F950, 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 0x000001B050CA63A0, 16 bytes long.
 Data: < j P            > 10 6A CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B050C9FE90, 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 0x000001B050CA59A0, 16 bytes long.
 Data: <Xi P            > 58 69 CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B050CA60D0, 16 bytes long.
 Data: <0i P            > 30 69 CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B050CA5860, 16 bytes long.
 Data: < i P            > 08 69 CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B050CA5C20, 16 bytes long.
 Data: < h P            > E0 68 CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B050CA5950, 16 bytes long.
 Data: < h P            > B8 68 CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B050CA5F90, 16 bytes long.
 Data: < h P            > 90 68 CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B050CA6490, 16 bytes long.
 Data: < N P            > 80 4E CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B050CA4E80, 40 bytes long.
 Data: < d P    `  P    > 90 64 CA 50 B0 01 00 00 60 F0 C8 50 B0 01 00 00 
{261} normal block at 0x000001B050CA6710, 16 bytes long.
 Data: <ph P            > 70 68 CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B050CA62B0, 16 bytes long.
 Data: <Hh P            > 48 68 CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B050CA0490, 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 0x000001B050CA6300, 16 bytes long.
 Data: < h P            > 20 68 CA 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B050CA6820, 992 bytes long.
 Data: < c P       P    > 00 63 CA 50 B0 01 00 00 90 04 CA 50 B0 01 00 00 
{93} normal block at 0x000001B050C9FFB0, 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 0x000001B050C9DA70, 16 bytes long.
 Data: <0  P            > 30 05 C9 50 B0 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B050C90530, 40 bytes long.
 Data: <p  P       P    > 70 DA C9 50 B0 01 00 00 B0 FF C9 50 B0 01 00 00 
{70} normal block at 0x000001B050C9D390, 16 bytes long.
 Data: <   7            > 80 EA CE 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B050C9D610, 16 bytes long.
 Data: <@  7            > 40 E9 CE 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B050C9DF20, 16 bytes long.
 Data: < W 7            > F8 57 CB 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B050C9D340, 16 bytes long.
 Data: < W 7            > D8 57 CB 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B050C9D2F0, 16 bytes long.
 Data: <P  7            > 50 04 CB 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B050C9DE30, 16 bytes long.
 Data: <0  7            > 30 04 CB 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B050C9DE80, 16 bytes long.
 Data: <   7            > E0 02 CB 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B050C9DB10, 16 bytes long.
 Data: <   7            > 10 04 CB 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B050C9DED0, 16 bytes long.
 Data: <p  7            > 70 04 CB 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B050C9D2A0, 16 bytes long.
 Data: <   7            > 18 C0 C9 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>

©2026 Universitat Pompeu Fabra