Task 38645081

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
���ϵͳ�޷����� (null)��
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:38:40 (15344): wrapper (7.9.26016): starting
19:38:40 (15344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
19:38:42 (15344): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:38:42 (15344): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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
19:41:35 (15344): C:/Windows/system32/cmd.exe exited; CPU time 132.171875
19:41:35 (15344): app exit status: 0x16
19:41:35 (15344): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 2827301 bytes.
Dumping objects ->
{3835706} normal block at 0x000001FB0C167C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835695} normal block at 0x000001FB0C1677B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835684} normal block at 0x000001FB0C167270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835673} normal block at 0x000001FB0C1676D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835662} normal block at 0x000001FB0C167200, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835631} normal block at 0x000001FB0C166C10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835620} normal block at 0x000001FB0E1BE030, 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) : {3835617} normal block at 0x000001FB0C142200, 8 bytes long.
 Data: <        > 00 00 07 0C FB 01 00 00 
{3834850} normal block at 0x000001FB0E1BE850, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834109} normal block at 0x000001FB0C1429D0, 8 bytes long.
 Data: <  1     > A0 01 31 0E FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001FB0C12CC00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001FB0C13D970, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000001FB0C142340, 16 bytes long.
 Data: <(               > 28 E0 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001FB0C1422F0, 16 bytes long.
 Data: <                > 00 E0 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001FB0C13EED0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000001FB0C1421B0, 16 bytes long.
 Data: <                > D8 DF 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001FB0C142160, 16 bytes long.
 Data: <                > B0 DF 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001FB0C142DE0, 16 bytes long.
 Data: <                > 88 DF 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001FB0C142D90, 16 bytes long.
 Data: <`               > 60 DF 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001FB0C13F8B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000001FB0C142110, 16 bytes long.
 Data: <                > 08 D9 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FB0C13EB10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000001FB0C142ED0, 16 bytes long.
 Data: <                > E0 D8 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FB0C1422A0, 16 bytes long.
 Data: <                > B8 D8 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FB0C142570, 16 bytes long.
 Data: <                > 90 D8 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FB0C142CF0, 16 bytes long.
 Data: <h               > 68 D8 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FB0C1420C0, 16 bytes long.
 Data: <@               > 40 D8 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FB0C142AC0, 16 bytes long.
 Data: <                > 18 D8 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FB0C13EA50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000001FB0C142840, 16 bytes long.
 Data: <                > F0 D7 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FB0C13D7F0, 320 bytes long.
 Data: <@(      P       > 40 28 14 0C FB 01 00 00 50 EA 13 0C FB 01 00 00 
{289} normal block at 0x000001FB0C142250, 16 bytes long.
 Data: <@               > 40 DF 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB0C142F70, 16 bytes long.
 Data: <                > 18 DF 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB0C13F350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000001FB0C142C50, 16 bytes long.
 Data: <                > F0 DE 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FB0C13EC30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000001FB0C1424D0, 16 bytes long.
 Data: <8               > 38 DE 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FB0C1427F0, 16 bytes long.
 Data: <                > 10 DE 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FB0C142610, 16 bytes long.
 Data: <                > E8 DD 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB0C142070, 16 bytes long.
 Data: <                > C0 DD 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB0C142C00, 16 bytes long.
 Data: <                > 98 DD 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB0C142D40, 16 bytes long.
 Data: <p               > 70 DD 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FB0C142CA0, 16 bytes long.
 Data: <                > 80 FD 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FB0C13FD80, 40 bytes long.
 Data: < ,       l      > A0 2C 14 0C FB 01 00 00 10 6C 16 0C FB 01 00 00 
{275} normal block at 0x000001FB0C142E80, 16 bytes long.
 Data: <P               > 50 DD 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FB0C142A70, 16 bytes long.
 Data: <(               > 28 DD 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FB0C13F110, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000001FB0C1427A0, 16 bytes long.
 Data: <                > 00 DD 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FB0C13DD00, 992 bytes long.
 Data: < '              > A0 27 14 0C FB 01 00 00 10 F1 13 0C FB 01 00 00 
{107} normal block at 0x000001FB0C13F530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000001FB0C12E5B0, 16 bytes long.
 Data: <P               > 50 FB 13 0C FB 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001FB0C13FB50, 40 bytes long.
 Data: <        0       > B0 E5 12 0C FB 01 00 00 30 F5 13 0C FB 01 00 00 
{82} normal block at 0x000001FB0C12ECE0, 16 bytes long.
 Data: <  9             > 80 EA 39 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001FB0C12E150, 16 bytes long.
 Data: <@ 9             > 40 E9 39 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001FB0C12E2E0, 16 bytes long.
 Data: < W6             > F8 57 36 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001FB0C12E1A0, 16 bytes long.
 Data: < W6             > D8 57 36 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001FB0C12E1F0, 16 bytes long.
 Data: <P 6             > 50 04 36 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001FB0C12E920, 16 bytes long.
 Data: <0 6             > 30 04 36 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FB0C12E0B0, 16 bytes long.
 Data: <  6             > E0 02 36 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FB0C12E6A0, 16 bytes long.
 Data: <  6             > 10 04 36 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FB0C12E380, 16 bytes long.
 Data: <p 6             > 70 04 36 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FB0C12EAB0, 16 bytes long.
 Data: <  4             > 18 C0 34 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>

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