Task 38644548

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
���ϵͳ�޷����� (null)��
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:37:02 (3428): wrapper (7.9.26016): starting
22:37:02 (3428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
22:37:04 (3428): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:37:04 (3428): 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
02:07:02 (3428): C:/Windows/system32/cmd.exe exited; CPU time 12639.078125
02:07:02 (3428): app exit status: 0x16
02:07:02 (3428): 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: 245099427 bytes.
Dumping objects ->
{3835723} normal block at 0x000001338D5CA880, 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 0x000001338D5CA030, 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 0x000001338D5CA420, 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 0x000001338D5CA500, 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 0x000001338D5CA7A0, 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 0x000001338D56CA80, 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 0x000001338B52D930, 8 bytes long.
 Data: <  P 3   > 00 00 50 8B 33 01 00 00 
{3834081} normal block at 0x000001338B52DCA0, 8 bytes long.
 Data: <  L 3   > 80 E4 4C 8D 33 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001338B521700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001338B5221E0, 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 0x000001338B5356C0, 16 bytes long.
 Data: < iS 3           > 08 69 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001338B5358A0, 16 bytes long.
 Data: < hS 3           > E0 68 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001338B52FFF0, 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 0x000001338B536570, 16 bytes long.
 Data: < hS 3           > B8 68 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001338B5363E0, 16 bytes long.
 Data: < hS 3           > 90 68 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001338B536340, 16 bytes long.
 Data: <hhS 3           > 68 68 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001338B535FD0, 16 bytes long.
 Data: <@hS 3           > 40 68 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001338B533B90, 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 0x000001338B535A80, 16 bytes long.
 Data: <H	R 3           > 48 09 52 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001338B530050, 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 0x000001338B5362F0, 16 bytes long.
 Data: < 	R 3           > 20 09 52 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001338B535760, 16 bytes long.
 Data: <  R 3           > F8 08 52 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001338B5362A0, 16 bytes long.
 Data: <  R 3           > D0 08 52 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001338B536520, 16 bytes long.
 Data: <  R 3           > A8 08 52 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001338B535F30, 16 bytes long.
 Data: <  R 3           > 80 08 52 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001338B536250, 16 bytes long.
 Data: <X R 3           > 58 08 52 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001338B52F750, 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 0x000001338B535D50, 16 bytes long.
 Data: <0 R 3           > 30 08 52 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001338B520830, 320 bytes long.
 Data: <P]S 3   P R 3   > 50 5D 53 8B 33 01 00 00 50 F7 52 8B 33 01 00 00 
{282} normal block at 0x000001338B5361B0, 16 bytes long.
 Data: < hS 3           > 20 68 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001338B535E90, 16 bytes long.
 Data: < gS 3           > F8 67 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001338B52FA50, 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 0x000001338B536110, 16 bytes long.
 Data: < gS 3           > D0 67 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001338B52FDB0, 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 0x000001338B535EE0, 16 bytes long.
 Data: < gS 3           > 18 67 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001338B535A30, 16 bytes long.
 Data: < fS 3           > F0 66 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001338B535BC0, 16 bytes long.
 Data: < fS 3           > C8 66 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001338B536200, 16 bytes long.
 Data: < fS 3           > A0 66 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001338B535E40, 16 bytes long.
 Data: <xfS 3           > 78 66 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001338B536160, 16 bytes long.
 Data: <PfS 3           > 50 66 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001338B535D00, 16 bytes long.
 Data: < <S 3           > E0 3C 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001338B533CE0, 40 bytes long.
 Data: < ]S 3     V 3   > 00 5D 53 8B 33 01 00 00 80 CA 56 8D 33 01 00 00 
{268} normal block at 0x000001338B5360C0, 16 bytes long.
 Data: <0fS 3           > 30 66 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001338B536070, 16 bytes long.
 Data: < fS 3           > 08 66 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001338B52FCF0, 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 0x000001338B5364D0, 16 bytes long.
 Data: < eS 3           > E0 65 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001338B5365E0, 992 bytes long.
 Data: < dS 3     R 3   > D0 64 53 8B 33 01 00 00 F0 FC 52 8B 33 01 00 00 
{100} normal block at 0x000001338B5301D0, 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 0x000001338B52D570, 16 bytes long.
 Data: < @S 3           > D0 40 53 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001338B5340D0, 40 bytes long.
 Data: <p R 3     S 3   > 70 D5 52 8B 33 01 00 00 D0 01 53 8B 33 01 00 00 
{75} normal block at 0x000001338B52D4D0, 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 0x000001338B52DF20, 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 0x000001338B52E1F0, 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 0x000001338B52DC00, 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 0x000001338B52DD90, 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 0x000001338B52D480, 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 0x000001338B52D8E0, 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 0x000001338B52DE30, 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 0x000001338B52DB60, 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 0x000001338B52D750, 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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