Task 38643106

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:20:47 (25560): wrapper (7.9.26016): starting
07:20:47 (25560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
07:20:49 (25560): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:20:49 (25560): 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 'G:\Programme\BOINC\Data\slots\25\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 'G:\Programme\BOINC\Data\slots\25\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.
07:31:37 (15452): wrapper (7.9.26016): starting
07:31:37 (15452): 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 "G:\Programme\BOINC\Data\slots\25\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
15:09:07 (20908): wrapper (7.9.26016): starting
15:09:07 (20908): 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 "G:\Programme\BOINC\Data\slots\25\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 "G:\Programme\BOINC\Data\slots\25\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "G:\Programme\BOINC\Data\slots\25\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "G:\Programme\BOINC\Data\slots\25\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "G:\Programme\BOINC\Data\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "G:\Programme\BOINC\Data\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\Programme\BOINC\Data\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\Programme\BOINC\Data\slots\25\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\Programme\BOINC\Data\slots\25\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\Programme\BOINC\Data\slots\25\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
15:59:22 (20908): C:/Windows/system32/cmd.exe exited; CPU time 2871.093750
15:59:22 (20908): app exit status: 0x16
15:59:22 (20908): called boinc_finish(195)
0 bytes in 0 Free Blocks.
476 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: 53036820 bytes.
Dumping objects ->
{1962} normal block at 0x00000248421A06B0, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1951} normal block at 0x00000248421A49F0, 48 bytes long.
 Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1940} normal block at 0x00000248421A4830, 48 bytes long.
 Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{1929} normal block at 0x00000248421A4AD0, 48 bytes long.
 Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1918} normal block at 0x00000248421A4B40, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{1887} normal block at 0x000002484218F250, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1876} normal block at 0x000002484218E9D0, 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) : {1873} normal block at 0x00000248421A5ED0, 8 bytes long.
 Data: <   BH   > 00 00 86 42 48 02 00 00 
{1067} normal block at 0x00000248421905D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x00000248421A5B10, 8 bytes long.
 Data: < f BH   > D0 66 1A 42 48 02 00 00 
{297} normal block at 0x0000024842191C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000248421A5E80, 16 bytes long.
 Data: < e BH           > D8 65 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000248421A5E30, 16 bytes long.
 Data: < e BH           > B0 65 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000248421A1060, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000248421A5CF0, 16 bytes long.
 Data: < e BH           > 88 65 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000248421A5660, 16 bytes long.
 Data: <`e BH           > 60 65 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000248421A61A0, 16 bytes long.
 Data: <8e BH           > 38 65 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000248421A56B0, 16 bytes long.
 Data: < e BH           > 10 65 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000248421A4C20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000248421A5C50, 16 bytes long.
 Data: <   BH           > C8 ED 18 42 48 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000248421A0E20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000248421A5610, 16 bytes long.
 Data: <   BH           > A0 ED 18 42 48 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000248421A5700, 16 bytes long.
 Data: <x  BH           > 78 ED 18 42 48 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000248421A57F0, 16 bytes long.
 Data: <P  BH           > 50 ED 18 42 48 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000248421A5AC0, 16 bytes long.
 Data: <(  BH           > 28 ED 18 42 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000248421A5D90, 16 bytes long.
 Data: <   BH           > 00 ED 18 42 48 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000248421A5C00, 16 bytes long.
 Data: <   BH           > D8 EC 18 42 48 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000248421A12A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000248421A55C0, 16 bytes long.
 Data: <   BH           > B0 EC 18 42 48 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002484218ECB0, 320 bytes long.
 Data: < U BH      BH   > C0 55 1A 42 48 02 00 00 A0 12 1A 42 48 02 00 00 
{276} normal block at 0x00000248421A5520, 16 bytes long.
 Data: < d BH           > F0 64 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000248421A5A70, 16 bytes long.
 Data: < d BH           > C8 64 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000248421A0880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000248421A61F0, 16 bytes long.
 Data: < d BH           > A0 64 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000248421A10C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000248421A5390, 16 bytes long.
 Data: < c BH           > E8 63 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000248421A5A20, 16 bytes long.
 Data: < c BH           > C0 63 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000248421A5DE0, 16 bytes long.
 Data: < c BH           > 98 63 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000248421A59D0, 16 bytes long.
 Data: <pc BH           > 70 63 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000248421A5980, 16 bytes long.
 Data: <Hc BH           > 48 63 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000248421A5890, 16 bytes long.
 Data: < c BH           > 20 63 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000248421A5CA0, 16 bytes long.
 Data: < I BH           > 10 49 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000248421A4910, 40 bytes long.
 Data: < \ BH   P  BH   > A0 5C 1A 42 48 02 00 00 50 F2 18 42 48 02 00 00 
{262} normal block at 0x00000248421A5B60, 16 bytes long.
 Data: < c BH           > 00 63 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000248421A5430, 16 bytes long.
 Data: < b BH           > D8 62 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000248421A08E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000248421A5D40, 16 bytes long.
 Data: < b BH           > B0 62 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000248421A62B0, 992 bytes long.
 Data: <@] BH      BH   > 40 5D 1A 42 48 02 00 00 E0 08 1A 42 48 02 00 00 
{94} normal block at 0x00000248421A1180, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002484219DA40, 16 bytes long.
 Data: < H BH           > A0 48 1A 42 48 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000248421A48A0, 40 bytes long.
 Data: <@  BH      BH   > 40 DA 19 42 48 02 00 00 80 11 1A 42 48 02 00 00 
{71} normal block at 0x000002484219D360, 16 bytes long.
 Data: <   Q            > 80 EA 12 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002484219DB80, 16 bytes long.
 Data: <@  Q            > 40 E9 12 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002484219D310, 16 bytes long.
 Data: < W Q            > F8 57 0F 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002484219D720, 16 bytes long.
 Data: < W Q            > D8 57 0F 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002484219DCC0, 16 bytes long.
 Data: <P  Q            > 50 04 0F 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002484219D040, 16 bytes long.
 Data: <0  Q            > 30 04 0F 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002484219D130, 16 bytes long.
 Data: <   Q            > E0 02 0F 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002484219D540, 16 bytes long.
 Data: <   Q            > 10 04 0F 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002484219D450, 16 bytes long.
 Data: <p  Q            > 70 04 0F 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002484219D9F0, 16 bytes long.
 Data: <   Q            > 18 C0 0D 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>

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