Task 38643179

Name	shp2_A24_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2946_1
Workunit	31589751
Created	7 May 2026, 11:00:01 UTC
Sent	7 May 2026, 11:00:14 UTC
Report deadline	12 May 2026, 11:00:14 UTC
Received	7 May 2026, 23:02:17 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	638317
Run time	3 min 28 sec
CPU time	2 min 11 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	45,026.12 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	809.09 MB
Peak swap size	10.20 GB
Peak disk usage	2.81 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:58:18 (24028): wrapper (7.9.26016): starting
07:58:18 (24028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
07:58:19 (24028): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:58:19 (24028): 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
08:00:42 (24028): C:/Windows/system32/cmd.exe exited; CPU time 131.078125
08:00:42 (24028): app exit status: 0x16
08:00:42 (24028): 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: 2577935 bytes.
Dumping objects ->
{3835557} normal block at 0x000001E19FE06F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001E19FE06B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001E19FE06C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835524} normal block at 0x000001E19FE07150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001E19FE070E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835482} normal block at 0x000001E1A1EE8210, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x000001E19FE6BFC0, 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) : {3835468} normal block at 0x000001E19FDFF6D0, 8 bytes long.
 Data: <  /     > 00 00 2F A0 E1 01 00 00 
{3834748} normal block at 0x000001E19FE6B7A0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834049} normal block at 0x000001E19FDFF310, 8 bytes long.
 Data: <pS &#161;    > 70 53 F7 A1 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E19FDF2D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E19FDF3890, 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 0x000001E19FE07C60, 16 bytes long.
 Data: <                > F8 86 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E19FE07B70, 16 bytes long.
 Data: <&#208;               > D0 86 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E19FE03050, 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 0x000001E19FE078A0, 16 bytes long.
 Data: <&#168;               > A8 86 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E19FE07620, 16 bytes long.
 Data: <                > 80 86 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E19FE07850, 16 bytes long.
 Data: <X               > 58 86 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E19FE07FD0, 16 bytes long.
 Data: <0               > 30 86 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E19FE06A50, 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 0x000001E19FE07DA0, 16 bytes long.
 Data: < (              > 98 28 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E19FE03890, 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 0x000001E19FE08160, 16 bytes long.
 Data: <p(              > 70 28 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E19FE07C10, 16 bytes long.
 Data: <H(              > 48 28 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E19FE080C0, 16 bytes long.
 Data: < (              > 20 28 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E19FE07D50, 16 bytes long.
 Data: < '              > F8 27 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E19FE08110, 16 bytes long.
 Data: <&#208;'              > D0 27 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E19FE07800, 16 bytes long.
 Data: <&#168;'              > A8 27 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E19FE02CF0, 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 0x000001E19FE07F80, 16 bytes long.
 Data: < '              > 80 27 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E19FE02780, 320 bytes long.
 Data: <         ,      > 80 7F E0 9F E1 01 00 00 F0 2C E0 9F E1 01 00 00 
{274} normal block at 0x000001E19FE07490, 16 bytes long.
 Data: <                > 10 86 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E19FE07E90, 16 bytes long.
 Data: <                > E8 85 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E19FE03830, 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 0x000001E19FE07D00, 16 bytes long.
 Data: <&#192;               > C0 85 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E19FE02C90, 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 0x000001E19FE07940, 16 bytes long.
 Data: <                > 08 85 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E19FE073A0, 16 bytes long.
 Data: <                > E0 84 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E19FE07EE0, 16 bytes long.
 Data: <&#184;               > B8 84 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E19FE07B20, 16 bytes long.
 Data: <                > 90 84 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E19FE074E0, 16 bytes long.
 Data: <h               > 68 84 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E19FE07580, 16 bytes long.
 Data: <@               > 40 84 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E19FE07A80, 16 bytes long.
 Data: < l              > F0 6C E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E19FE06CF0, 40 bytes long.
 Data: < z         &#161;    > 80 7A E0 9F E1 01 00 00 10 82 EE A1 E1 01 00 00 
{260} normal block at 0x000001E19FE07760, 16 bytes long.
 Data: <                > 20 84 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E19FE075D0, 16 bytes long.
 Data: <                > F8 83 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E19FE02ED0, 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 0x000001E19FE07F30, 16 bytes long.
 Data: <&#208;               > D0 83 E0 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E19FE083D0, 992 bytes long.
 Data: <0       &#208;.      > 30 7F E0 9F E1 01 00 00 D0 2E E0 9F E1 01 00 00 
{92} normal block at 0x000001E19FE03770, 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 0x000001E19FDFF220, 16 bytes long.
 Data: <&#192; &#223;             > C0 19 DF 9F E1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E19FDF19C0, 40 bytes long.
 Data: <  &#223;     p7      > 20 F2 DF 9F E1 01 00 00 70 37 E0 9F E1 01 00 00 
{67} normal block at 0x000001E19FDFF950, 16 bytes long.
 Data: <  {F            > 80 EA 7B 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E19FDFFA40, 16 bytes long.
 Data: <@ {F            > 40 E9 7B 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E19FDFFC70, 16 bytes long.
 Data: < WxF            > F8 57 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E19FDFF040, 16 bytes long.
 Data: <&#216;WxF            > D8 57 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E19FDFFBD0, 16 bytes long.
 Data: <P xF            > 50 04 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E19FDFFE50, 16 bytes long.
 Data: <0 xF            > 30 04 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E19FDFF180, 16 bytes long.
 Data: <  xF            > E0 02 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E19FDFF2C0, 16 bytes long.
 Data: <  xF            > 10 04 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E19FDFEFF0, 16 bytes long.
 Data: <p xF            > 70 04 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E19FDFF130, 16 bytes long.
 Data: < &#192;vF            > 18 C0 76 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>