Task 38608054

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:18:38 (5228): wrapper (7.9.26016): starting
20:18:38 (5228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
20:18:39 (5228): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:18:39 (5228): 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.
15:09:42 (22968): wrapper (7.9.26016): starting
15:09:42 (22968): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
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
15:39:20 (22968): C:/Windows/system32/cmd.exe exited; CPU time 1811.890625
15:39:20 (22968): app exit status: 0x16
15:39:20 (22968): 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: 31401732 bytes.
Dumping objects ->
{1870} normal block at 0x000001AFA93E46A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1859} normal block at 0x000001AFA93E4630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1848} normal block at 0x000001AFA93E4B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1837} normal block at 0x000001AFA93E45C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1826} normal block at 0x000001AFA93E48D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1795} normal block at 0x000001AFA93D14D0, 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) : {1782} normal block at 0x000001AFA93E5D10, 8 bytes long.
 Data: <        > 00 00 A8 A9 AF 01 00 00 
{307} normal block at 0x000001AFA93E5BD0, 8 bytes long.
 Data: < e>     > B0 65 3E A9 AF 01 00 00 
{298} normal block at 0x000001AFA93CEF80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001AFA93E5CC0, 16 bytes long.
 Data: < d>             > B8 64 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AFA93E5450, 16 bytes long.
 Data: < d>             > 90 64 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AFA93E0B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001AFA93E5EA0, 16 bytes long.
 Data: <hd>             > 68 64 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AFA93E5360, 16 bytes long.
 Data: <@d>             > 40 64 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AFA93E5950, 16 bytes long.
 Data: < d>             > 18 64 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AFA93E5E50, 16 bytes long.
 Data: < c>             > F0 63 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AFA93E4B70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001AFA93E5C20, 16 bytes long.
 Data: <  <             > C8 B4 3C A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AFA93E0820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001AFA93E60D0, 16 bytes long.
 Data: <  <             > A0 B4 3C A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AFA93E5A90, 16 bytes long.
 Data: <x <             > 78 B4 3C A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AFA93E5A40, 16 bytes long.
 Data: <P <             > 50 B4 3C A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AFA93E5590, 16 bytes long.
 Data: <( <             > 28 B4 3C A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AFA93E5EF0, 16 bytes long.
 Data: <  <             > 00 B4 3C A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AFA93E5E00, 16 bytes long.
 Data: <  <             > D8 B3 3C A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AFA93E0E80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001AFA93E5900, 16 bytes long.
 Data: <  <             > B0 B3 3C A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AFA93CB3B0, 320 bytes long.
 Data: < Y>       >     > 00 59 3E A9 AF 01 00 00 80 0E 3E A9 AF 01 00 00 
{277} normal block at 0x000001AFA93E54F0, 16 bytes long.
 Data: < c>             > D0 63 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AFA93E5C70, 16 bytes long.
 Data: < c>             > A8 63 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AFA93E1120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001AFA93E52C0, 16 bytes long.
 Data: < c>             > 80 63 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AFA93E07C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001AFA93E57C0, 16 bytes long.
 Data: < b>             > C8 62 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AFA93E5D60, 16 bytes long.
 Data: < b>             > A0 62 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AFA93E5FE0, 16 bytes long.
 Data: <xb>             > 78 62 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AFA93E5770, 16 bytes long.
 Data: <Pb>             > 50 62 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AFA93E5F90, 16 bytes long.
 Data: <(b>             > 28 62 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AFA93E58B0, 16 bytes long.
 Data: < b>             > 00 62 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AFA93E5860, 16 bytes long.
 Data: < J>             > 20 4A 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AFA93E4A20, 40 bytes long.
 Data: <`X>       =     > 60 58 3E A9 AF 01 00 00 D0 14 3D A9 AF 01 00 00 
{263} normal block at 0x000001AFA93E6080, 16 bytes long.
 Data: < a>             > E0 61 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AFA93E6120, 16 bytes long.
 Data: < a>             > B8 61 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AFA93E0AC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001AFA93E5DB0, 16 bytes long.
 Data: < a>             > 90 61 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AFA93E6190, 992 bytes long.
 Data: < ]>       >     > B0 5D 3E A9 AF 01 00 00 C0 0A 3E A9 AF 01 00 00 
{95} normal block at 0x000001AFA93E0760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001AFA93DDAA0, 16 bytes long.
 Data: < I>             > B0 49 3E A9 AF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001AFA93E49B0, 40 bytes long.
 Data: <  =     ` >     > A0 DA 3D A9 AF 01 00 00 60 07 3E A9 AF 01 00 00 
{72} normal block at 0x000001AFA93DD730, 16 bytes long.
 Data: <  n             > 80 EA 6E F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AFA93DD190, 16 bytes long.
 Data: <@ n             > 40 E9 6E F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AFA93DD690, 16 bytes long.
 Data: < Wk             > F8 57 6B F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AFA93DD780, 16 bytes long.
 Data: < Wk             > D8 57 6B F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AFA93DCC40, 16 bytes long.
 Data: <P k             > 50 04 6B F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AFA93DDA50, 16 bytes long.
 Data: <0 k             > 30 04 6B F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AFA93DD230, 16 bytes long.
 Data: <  k             > E0 02 6B F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AFA93DD5A0, 16 bytes long.
 Data: <  k             > 10 04 6B F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AFA93DCF10, 16 bytes long.
 Data: <p k             > 70 04 6B F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AFA93DDAF0, 16 bytes long.
 Data: <  i             > 18 C0 69 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>

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