Task 38644623

Name	shp2_A26_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2569_3
Workunit	31589768
Created	9 May 2026, 2:11:52 UTC
Sent	9 May 2026, 2:11:53 UTC
Report deadline	14 May 2026, 2:11:53 UTC
Received	9 May 2026, 12:07:00 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	651233
Run time	9 hours 55 min 7 sec
CPU time	9 hours 59 min 35 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	2,991.67 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	809.58 MB
Peak swap size	6.94 GB
Peak disk usage	3.11 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>
11:13:37 (6216): wrapper (7.9.26016): starting
11:13:37 (6216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
11:13:39 (6216): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:13:39 (6216): 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
21:05:39 (6216): C:/Windows/system32/cmd.exe exited; CPU time 35975.812500
21:05:39 (6216): app exit status: 0x16
21:05:39 (6216): 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: 481448333 bytes.
Dumping objects ->
{3835289} normal block at 0x00000183534DD650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000018351505EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000018351505A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835256} normal block at 0x0000018351505E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000018351505E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835214} normal block at 0x0000018353524600, 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) : {3835201} normal block at 0x00000183514FF820, 8 bytes long.
 Data: <  &#176;Q    > 00 00 B0 51 83 01 00 00 
{3834057} normal block at 0x00000183514FF460, 8 bytes long.
 Data: < OPQ    > 00 4F 50 51 83 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018351501A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000183514F6AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000183515069B0, 16 bytes long.
 Data: <&#184;uPQ            > B8 75 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018351507130, 16 bytes long.
 Data: < uPQ            > 90 75 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018351500600, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000018351506910, 16 bytes long.
 Data: <huPQ            > 68 75 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000183515070E0, 16 bytes long.
 Data: <@uPQ            > 40 75 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018351507090, 16 bytes long.
 Data: < uPQ            > 18 75 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018351507040, 16 bytes long.
 Data: < tPQ            > F0 74 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018351505CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000018351507220, 16 bytes long.
 Data: <xVPQ            > 78 56 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018351500780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000018351506FF0, 16 bytes long.
 Data: <PVPQ            > 50 56 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018351506B90, 16 bytes long.
 Data: <(VPQ            > 28 56 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018351506A00, 16 bytes long.
 Data: < VPQ            > 00 56 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018351506820, 16 bytes long.
 Data: <&#216;UPQ            > D8 55 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018351506DC0, 16 bytes long.
 Data: <&#176;UPQ            > B0 55 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018351506FA0, 16 bytes long.
 Data: < UPQ            > 88 55 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018351500F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000183515067D0, 16 bytes long.
 Data: <`UPQ            > 60 55 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018351505560, 320 bytes long.
 Data: <&#208;gPQ      PQ    > D0 67 50 51 83 01 00 00 00 0F 50 51 83 01 00 00 
{276} normal block at 0x0000018351506960, 16 bytes long.
 Data: <&#208;tPQ            > D0 74 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018351506500, 16 bytes long.
 Data: <&#168;tPQ            > A8 74 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018351500180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000183515068C0, 16 bytes long.
 Data: < tPQ            > 80 74 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018351500120, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000183515064B0, 16 bytes long.
 Data: <&#200;sPQ            > C8 73 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018351506780, 16 bytes long.
 Data: < sPQ            > A0 73 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018351506410, 16 bytes long.
 Data: <xsPQ            > 78 73 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018351506F00, 16 bytes long.
 Data: <PsPQ            > 50 73 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018351506F50, 16 bytes long.
 Data: <(sPQ            > 28 73 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018351506870, 16 bytes long.
 Data: < sPQ            > 00 73 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018351506730, 16 bytes long.
 Data: <`[PQ            > 60 5B 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018351505B60, 40 bytes long.
 Data: <0gPQ     FRS    > 30 67 50 51 83 01 00 00 00 46 52 53 83 01 00 00 
{262} normal block at 0x00000183515063C0, 16 bytes long.
 Data: < rPQ            > E0 72 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000183515066E0, 16 bytes long.
 Data: <&#184;rPQ            > B8 72 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018351500420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000018351506690, 16 bytes long.
 Data: < rPQ            > 90 72 50 51 83 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018351507290, 992 bytes long.
 Data: < fPQ      PQ    > 90 66 50 51 83 01 00 00 20 04 50 51 83 01 00 00 
{94} normal block at 0x0000018351500720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000183514FFB40, 16 bytes long.
 Data: <p NQ            > 70 E6 4E 51 83 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000183514EE670, 40 bytes long.
 Data: <@ OQ      PQ    > 40 FB 4F 51 83 01 00 00 20 07 50 51 83 01 00 00 
{69} normal block at 0x00000183514FFB90, 16 bytes long.
 Data: <                > 80 EA E5 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000183514FF3C0, 16 bytes long.
 Data: <@               > 40 E9 E5 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000183514FFBE0, 16 bytes long.
 Data: < W              > F8 57 E2 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000183514FF190, 16 bytes long.
 Data: <&#216;W              > D8 57 E2 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000183514FF410, 16 bytes long.
 Data: <P               > 50 04 E2 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000183514FF780, 16 bytes long.
 Data: <0               > 30 04 E2 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000183514FF910, 16 bytes long.
 Data: <                > E0 02 E2 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000183514FFE10, 16 bytes long.
 Data: <                > 10 04 E2 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000183514FF730, 16 bytes long.
 Data: <p               > 70 04 E2 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000183514FFEB0, 16 bytes long.
 Data: < &#192;              > 18 C0 E0 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>