Task 38638893

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>
19:10:18 (61548): wrapper (7.9.26016): starting
19:10:18 (61548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
19:10:20 (61548): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:10:20 (61548): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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
19:58:19 (61548): C:/Windows/system32/cmd.exe exited; CPU time 2973.734375
19:58:19 (61548): app exit status: 0x16
19:58:19 (61548): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 54472983 bytes.
Dumping objects ->
{3835260} normal block at 0x0000021505487060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000021505486D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000021505486810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x00000215054867A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000021505486960, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x0000021506F7C1C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000021506F548E0, 141 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) : {3835171} normal block at 0x00000215054577F0, 8 bytes long.
 Data: <  A     > 00 00 41 05 15 02 00 00 
{3834557} normal block at 0x0000021506F53D80, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021505457160, 8 bytes long.
 Data: < &#148;      > 90 94 08 07 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021505461AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000215054461B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021505462D50, 16 bytes long.
 Data: <XBF             > 58 42 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021505463020, 16 bytes long.
 Data: <0BF             > 30 42 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002150545BCA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021505463390, 16 bytes long.
 Data: < BF             > 08 42 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021505463890, 16 bytes long.
 Data: <&#224;AF             > E0 41 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021505462CB0, 16 bytes long.
 Data: <&#184;AF             > B8 41 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000215054630C0, 16 bytes long.
 Data: < AF             > 90 41 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002150545DB10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021505463520, 16 bytes long.
 Data: <HaD             > 48 61 44 05 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002150545C4E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021505463340, 16 bytes long.
 Data: < aD             > 20 61 44 05 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021505462C60, 16 bytes long.
 Data: <&#248;`D             > F8 60 44 05 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021505463A20, 16 bytes long.
 Data: <&#208;`D             > D0 60 44 05 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000215054637A0, 16 bytes long.
 Data: <&#168;`D             > A8 60 44 05 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021505463750, 16 bytes long.
 Data: < `D             > 80 60 44 05 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021505462C10, 16 bytes long.
 Data: <X`D             > 58 60 44 05 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002150545C3C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021505463840, 16 bytes long.
 Data: <0`D             > 30 60 44 05 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021505446030, 320 bytes long.
 Data: <@8F     &#192;&#195;E     > 40 38 46 05 15 02 00 00 C0 C3 45 05 15 02 00 00 
{274} normal block at 0x0000021505462DA0, 16 bytes long.
 Data: <pAF             > 70 41 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021505463110, 16 bytes long.
 Data: <HAF             > 48 41 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002150545B8E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021505463160, 16 bytes long.
 Data: < AF             > 20 41 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002150545BC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021505462EE0, 16 bytes long.
 Data: <h@F             > 68 40 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021505462FD0, 16 bytes long.
 Data: <@@F             > 40 40 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000215054634D0, 16 bytes long.
 Data: < @F             > 18 40 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000215054631B0, 16 bytes long.
 Data: <&#240;?F             > F0 3F 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021505463480, 16 bytes long.
 Data: <&#200;?F             > C8 3F 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021505462F80, 16 bytes long.
 Data: <&#160;?F             > A0 3F 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021505463980, 16 bytes long.
 Data: <&#176;&#221;E             > B0 DD 45 05 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002150545DDB0, 40 bytes long.
 Data: < 9F     &#192;&#193;&#247;     > 80 39 46 05 15 02 00 00 C0 C1 F7 06 15 02 00 00 
{260} normal block at 0x0000021505463430, 16 bytes long.
 Data: < ?F             > 80 3F 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000215054632F0, 16 bytes long.
 Data: <X?F             > 58 3F 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002150545C1E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021505462F30, 16 bytes long.
 Data: <0?F             > 30 3F 46 05 15 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021505463F30, 992 bytes long.
 Data: <0/F     &#224;&#193;E     > 30 2F 46 05 15 02 00 00 E0 C1 45 05 15 02 00 00 
{92} normal block at 0x000002150545C780, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021505456DA0, 16 bytes long.
 Data: <&#240;&#219;E             > F0 DB 45 05 15 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002150545DBF0, 40 bytes long.
 Data: <&#160;mE      &#199;E     > A0 6D 45 05 15 02 00 00 80 C7 45 05 15 02 00 00 
{69} normal block at 0x0000021505456B70, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021505457390, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000215054572A0, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021505456D50, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021505457340, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000215054577A0, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021505457250, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021505457070, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021505457570, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021505457430, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>

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