Task 38643085

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
���ϵͳ�޷����� (null)��
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:28:26 (44128): wrapper (7.9.26016): starting
19:28:26 (44128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
19:28:29 (44128): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:28:29 (44128): 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\21\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\21\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\21\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\21\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\21\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\21\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
20:45:50 (44128): C:/Windows/system32/cmd.exe exited; CPU time 4623.968750
20:45:50 (44128): app exit status: 0x16
20:45:50 (44128): 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: 89599113 bytes.
Dumping objects ->
{3835723} normal block at 0x000002C1D9794240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835712} normal block at 0x000002C1D9794630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835701} normal block at 0x000002C1D9794780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835690} normal block at 0x000002C1D9794710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835679} normal block at 0x000002C1D9793F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835648} normal block at 0x000002C1D96BCC80, 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) : {3835635} normal block at 0x000002C1D762D5E0, 8 bytes long.
 Data: <        > 00 00 B3 D7 C1 02 00 00 
{3834081} normal block at 0x000002C1D762DC20, 8 bytes long.
 Data: <  a     > 80 E4 61 D9 C1 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002C1D7621310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002C1D76223F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000002C1D7635960, 16 bytes long.
 Data: < hc             > D8 68 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002C1D7635BE0, 16 bytes long.
 Data: < hc             > B0 68 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002C1D762FD20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000002C1D76363B0, 16 bytes long.
 Data: < hc             > 88 68 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C1D7635690, 16 bytes long.
 Data: <`hc             > 60 68 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C1D76357D0, 16 bytes long.
 Data: <8hc             > 38 68 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C1D7635FA0, 16 bytes long.
 Data: < hc             > 10 68 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C1D76339A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000002C1D7635F50, 16 bytes long.
 Data: < 	b             > 18 09 62 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C1D76304A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000002C1D7635AF0, 16 bytes long.
 Data: <  b             > F0 08 62 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C1D7636360, 16 bytes long.
 Data: <  b             > C8 08 62 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C1D7635CD0, 16 bytes long.
 Data: <  b             > A0 08 62 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C1D7636450, 16 bytes long.
 Data: <x b             > 78 08 62 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C1D7636310, 16 bytes long.
 Data: <P b             > 50 08 62 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C1D76362C0, 16 bytes long.
 Data: <( b             > 28 08 62 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C1D762F780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000002C1D76361D0, 16 bytes long.
 Data: <  b             > 00 08 62 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C1D7620800, 320 bytes long.
 Data: < ac       b     > D0 61 63 D7 C1 02 00 00 80 F7 62 D7 C1 02 00 00 
{282} normal block at 0x000002C1D76355F0, 16 bytes long.
 Data: < gc             > F0 67 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C1D7635A50, 16 bytes long.
 Data: < gc             > C8 67 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C1D762FC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000002C1D7635780, 16 bytes long.
 Data: < gc             > A0 67 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C1D762FBA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000002C1D7636180, 16 bytes long.
 Data: < fc             > E8 66 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C1D7635910, 16 bytes long.
 Data: < fc             > C0 66 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C1D7636130, 16 bytes long.
 Data: < fc             > 98 66 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C1D7635E60, 16 bytes long.
 Data: <pfc             > 70 66 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C1D76356E0, 16 bytes long.
 Data: <Hfc             > 48 66 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C1D7635D70, 16 bytes long.
 Data: < fc             > 20 66 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C1D76360E0, 16 bytes long.
 Data: < =c             > 20 3D 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C1D7633D20, 40 bytes long.
 Data: < `c       k     > E0 60 63 D7 C1 02 00 00 80 CC 6B D9 C1 02 00 00 
{268} normal block at 0x000002C1D76364A0, 16 bytes long.
 Data: < fc             > 00 66 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C1D7636090, 16 bytes long.
 Data: < ec             > D8 65 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C1D762F6C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000002C1D7635EB0, 16 bytes long.
 Data: < ec             > B0 65 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C1D76365B0, 992 bytes long.
 Data: < ^c       b     > B0 5E 63 D7 C1 02 00 00 C0 F6 62 D7 C1 02 00 00 
{100} normal block at 0x000002C1D762F600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000002C1D762DA40, 16 bytes long.
 Data: <0@c             > 30 40 63 D7 C1 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000002C1D7634030, 40 bytes long.
 Data: <@ b       b     > 40 DA 62 D7 C1 02 00 00 00 F6 62 D7 C1 02 00 00 
{75} normal block at 0x000002C1D762D720, 16 bytes long.
 Data: <  ep            > 80 EA 65 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002C1D762D540, 16 bytes long.
 Data: <@ ep            > 40 E9 65 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002C1D762D4A0, 16 bytes long.
 Data: < Wbp            > F8 57 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C1D762D860, 16 bytes long.
 Data: < Wbp            > D8 57 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C1D762D400, 16 bytes long.
 Data: <P bp            > 50 04 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C1D762D360, 16 bytes long.
 Data: <0 bp            > 30 04 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C1D762D4F0, 16 bytes long.
 Data: <  bp            > E0 02 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C1D762D3B0, 16 bytes long.
 Data: <  bp            > 10 04 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C1D762DBD0, 16 bytes long.
 Data: <p bp            > 70 04 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C1D762D310, 16 bytes long.
 Data: <  `p            > 18 C0 60 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>

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