Task 38606158

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:29:48 (16420): wrapper (7.9.26016): starting
23:29:48 (16420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
23:29:49 (16420): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:29:49 (16420): 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\81\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\81\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835137} normal block at 0x0000028F0543BFA0, 8 bytes long.
 Data: <  =     > 00 00 3D 05 8F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000028F07365500, 1080 bytes long.
 Data: < S      X       > 98 53 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000028F0543D190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
03:15:16 (17584): wrapper (7.9.26016): starting
03:15:16 (17584): 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\81\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\81\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\81\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\81\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\81\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\81\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\81\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\81\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\81\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\81\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
03:19:09 (17584): C:/Windows/system32/cmd.exe exited; CPU time 226.984375
03:19:09 (17584): app exit status: 0x16
03:19:09 (17584): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 3497158 bytes.
Dumping objects ->
{1577} normal block at 0x0000027779171A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1566} normal block at 0x0000027779171850, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1555} normal block at 0x00000277791719A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1544} normal block at 0x0000027779171930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1533} normal block at 0x0000027779171690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1502} normal block at 0x000002777915F900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1491} normal block at 0x0000027779171500, 85 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) : {1488} normal block at 0x0000027779172460, 8 bytes long.
 Data: <   zw   > 00 00 E8 7A 77 02 00 00 
{883} normal block at 0x000002777915F860, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{300} normal block at 0x0000027779172D20, 8 bytes long.
 Data: < 7 yw   > C0 37 17 79 77 02 00 00 
{291} normal block at 0x000002777915C3C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000027779172370, 16 bytes long.
 Data: < 6 yw           > C8 36 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027779172640, 16 bytes long.
 Data: < 6 yw           > A0 36 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000277791706E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000027779172AF0, 16 bytes long.
 Data: <x6 yw           > 78 36 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027779172C30, 16 bytes long.
 Data: <P6 yw           > 50 36 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027779172D70, 16 bytes long.
 Data: <(6 yw           > 28 36 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027779172AA0, 16 bytes long.
 Data: < 6 yw           > 00 36 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027779171620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000277791723C0, 16 bytes long.
 Data: <   yw           > B8 FD 15 79 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027779170B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000277791729B0, 16 bytes long.
 Data: <   yw           > 90 FD 15 79 77 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027779172960, 16 bytes long.
 Data: <h  yw           > 68 FD 15 79 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027779172B40, 16 bytes long.
 Data: <@  yw           > 40 FD 15 79 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027779172820, 16 bytes long.
 Data: <   yw           > 18 FD 15 79 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000277791728C0, 16 bytes long.
 Data: <   yw           > F0 FC 15 79 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027779172780, 16 bytes long.
 Data: <   yw           > C8 FC 15 79 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027779170B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000027779172A50, 16 bytes long.
 Data: <   yw           > A0 FC 15 79 77 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002777915FCA0, 320 bytes long.
 Data: <P* yw      yw   > 50 2A 17 79 77 02 00 00 00 0B 17 79 77 02 00 00 
{270} normal block at 0x00000277791725A0, 16 bytes long.
 Data: < 5 yw           > E0 35 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027779173130, 16 bytes long.
 Data: < 5 yw           > B8 35 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027779170620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000027779172870, 16 bytes long.
 Data: < 5 yw           > 90 35 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027779170AA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000027779172320, 16 bytes long.
 Data: < 4 yw           > D8 34 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027779172CD0, 16 bytes long.
 Data: < 4 yw           > B0 34 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000277791722D0, 16 bytes long.
 Data: < 4 yw           > 88 34 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000277791730E0, 16 bytes long.
 Data: <`4 yw           > 60 34 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000277791724B0, 16 bytes long.
 Data: <84 yw           > 38 34 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027779172A00, 16 bytes long.
 Data: < 4 yw           > 10 34 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000277791726E0, 16 bytes long.
 Data: <   yw           > C0 18 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000277791718C0, 40 bytes long.
 Data: < & yw      yw   > E0 26 17 79 77 02 00 00 00 F9 15 79 77 02 00 00 
{256} normal block at 0x0000027779172280, 16 bytes long.
 Data: < 3 yw           > F0 33 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027779172F00, 16 bytes long.
 Data: < 3 yw           > C8 33 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027779170BC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000027779172E10, 16 bytes long.
 Data: < 3 yw           > A0 33 17 79 77 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000277791733A0, 992 bytes long.
 Data: < . yw      yw   > 10 2E 17 79 77 02 00 00 C0 0B 17 79 77 02 00 00 
{88} normal block at 0x00000277791705C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002777916BD20, 16 bytes long.
 Data: <   yw           > D0 B3 16 79 77 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002777916B3D0, 40 bytes long.
 Data: <   yw      yw   > 20 BD 16 79 77 02 00 00 C0 05 17 79 77 02 00 00 
{65} normal block at 0x000002777916B780, 16 bytes long.
 Data: <  6             > 80 EA 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002777916C220, 16 bytes long.
 Data: <@ 6             > 40 E9 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002777916BB90, 16 bytes long.
 Data: < W3             > F8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002777916BAF0, 16 bytes long.
 Data: < W3             > D8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002777916B550, 16 bytes long.
 Data: <P 3             > 50 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002777916C3B0, 16 bytes long.
 Data: <0 3             > 30 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002777916BEB0, 16 bytes long.
 Data: <  3             > E0 02 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002777916C310, 16 bytes long.
 Data: <  3             > 10 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002777916BFF0, 16 bytes long.
 Data: <p 3             > 70 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002777916C2C0, 16 bytes long.
 Data: <  1             > 18 C0 31 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>

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