Task 38625887

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>
17:53:56 (14244): wrapper (7.9.26016): starting
17:53:56 (14244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A26_0.pdb
QB_A05_A26_0.xml
QB_A05_A26.inpcrd
QB_A05_A26_input.yaml
QB_A05_A26.pdb
QB_A05_A26.prmtop
QB_A05_A26_sys.xml
run.bat
run.sh
17:53:58 (14244): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:53:58 (14244): 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:\BOINC\004\slots\2\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:\BOINC\004\slots\2\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:\BOINC\004\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\BOINC\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\BOINC\004\slots\2\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
18:38:24 (14244): C:/Windows/system32/cmd.exe exited; CPU time 2196.171875
18:38:24 (14244): app exit status: 0x16
18:38:24 (14244): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 65686199 bytes.
Dumping objects ->
{3835246} normal block at 0x0000025C004C6420, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x0000025C022DF7A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x0000025C022DF080, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835213} normal block at 0x0000025C022DF5C0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x0000025C022DFA40, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x0000025C004C6490, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x0000025C0050E570, 140 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) : {3835156} normal block at 0x0000025C004BD3A0, 8 bytes long.
 Data: <  &#181; \   > 00 00 B5 00 5C 02 00 00 
{3834543} normal block at 0x0000025C0050E710, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000025C004BCDB0, 8 bytes long.
 Data: < &#213;J \   > 00 D5 4A 00 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000025C004B1400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025C004B19B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000025C004C50D0, 16 bytes long.
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{285} normal block at 0x0000025C004C4FE0, 16 bytes long.
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{284} normal block at 0x0000025C004C0BC0, 32 bytes long.
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{283} normal block at 0x0000025C004C5620, 16 bytes long.
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{282} normal block at 0x0000025C004C4C20, 16 bytes long.
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{281} normal block at 0x0000025C004C4F90, 16 bytes long.
 Data: <h]L \           > 68 5D 4C 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C004C4BD0, 16 bytes long.
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{279} normal block at 0x0000025C004C65E0, 48 bytes long.
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{278} normal block at 0x0000025C004C4900, 16 bytes long.
 Data: <&#232;&#235;J \           > E8 EB 4A 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025C004C10A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000025C004C55D0, 16 bytes long.
 Data: <&#192;&#235;J \           > C0 EB 4A 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C004C5300, 16 bytes long.
 Data: < &#235;J \           > 98 EB 4A 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025C004C4EA0, 16 bytes long.
 Data: <p&#235;J \           > 70 EB 4A 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025C004C5580, 16 bytes long.
 Data: <H&#235;J \           > 48 EB 4A 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025C004C5350, 16 bytes long.
 Data: < &#235;J \           > 20 EB 4A 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025C004C4F40, 16 bytes long.
 Data: <&#248;&#234;J \           > F8 EA 4A 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025C004C0F80, 32 bytes long.
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{268} normal block at 0x0000025C004C5030, 16 bytes long.
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{267} normal block at 0x0000025C004AEAD0, 320 bytes long.
 Data: <0PL \     L \   > 30 50 4C 00 5C 02 00 00 80 0F 4C 00 5C 02 00 00 
{266} normal block at 0x0000025C004C5210, 16 bytes long.
 Data: < ]L \           > 20 5D 4C 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025C004C4D10, 16 bytes long.
 Data: <&#248;\L \           > F8 5C 4C 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025C004C0440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000025C004C4E50, 16 bytes long.
 Data: <&#208;\L \           > D0 5C 4C 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025C004C0D40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000025C004C5530, 16 bytes long.
 Data: < \L \           > 18 5C 4C 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025C004C4A40, 16 bytes long.
 Data: <&#240;[L \           > F0 5B 4C 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025C004C54E0, 16 bytes long.
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{258} normal block at 0x0000025C004C53F0, 16 bytes long.
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{257} normal block at 0x0000025C004C4B30, 16 bytes long.
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{256} normal block at 0x0000025C004C52B0, 16 bytes long.
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{254} normal block at 0x0000025C004C5120, 16 bytes long.
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{253} normal block at 0x0000025C004AD060, 40 bytes long.
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{252} normal block at 0x0000025C004C4EF0, 16 bytes long.
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{251} normal block at 0x0000025C004C5170, 16 bytes long.
 Data: < [L \           > 08 5B 4C 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000025C004C0AA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000025C004C4AE0, 16 bytes long.
 Data: <&#224;ZL \           > E0 5A 4C 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000025C004C5AE0, 992 bytes long.
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{84} normal block at 0x0000025C004C0E60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000025C004BDD00, 16 bytes long.
 Data: <0&#218;J \           > 30 DA 4A 00 5C 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000025C004ADA30, 40 bytes long.
 Data: < &#221;K \   ` L \   > 00 DD 4B 00 5C 02 00 00 60 0E 4C 00 5C 02 00 00 
{61} normal block at 0x0000025C004BD940, 16 bytes long.
 Data: < &#234;&#140;+&#246;           > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025C004BCEA0, 16 bytes long.
 Data: <@&#233;&#140;+&#246;           > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025C004BDA30, 16 bytes long.
 Data: <&#248;W&#137;+&#246;           > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025C004BDB20, 16 bytes long.
 Data: <&#216;W&#137;+&#246;           > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025C004BD7B0, 16 bytes long.
 Data: <P &#137;+&#246;           > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025C004BD8A0, 16 bytes long.
 Data: <0 &#137;+&#246;           > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025C004BD6C0, 16 bytes long.
 Data: <&#224; &#137;+&#246;           > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000025C004BD9E0, 16 bytes long.
 Data: <  &#137;+&#246;           > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000025C004BD580, 16 bytes long.
 Data: <p &#137;+&#246;           > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000025C004BDAD0, 16 bytes long.
 Data: < &#192;&#135;+&#246;           > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>

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