Task 38628396

Name	cdk8_A07_A15_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6526_2
Workunit	31577235
Created	24 Apr 2026, 18:23:05 UTC
Sent	24 Apr 2026, 18:23:12 UTC
Report deadline	29 Apr 2026, 18:23:12 UTC
Received	25 Apr 2026, 10:14:00 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	606655
Run time	2 min 4 sec
CPU time	1 min 57 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	48,746.79 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	791.52 MB
Peak swap size	11.68 GB
Peak disk usage	2.82 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:16:52 (13176): wrapper (7.9.26016): starting
00:16:52 (13176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
00:16:53 (13176): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:16:53 (13176): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835139} normal block at 0x000002059A40D3E0, 8 bytes long.
 Data: <        > 00 00 8D 9A 05 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002059C243560, 1080 bytes long.
 Data: < *              > 90 2A 00 00 CD CD CD CD 10 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002059A400A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:09:56 (2480): wrapper (7.9.26016): starting
12:09:56 (2480): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
12:11:59 (2480): C:/Windows/system32/cmd.exe exited; CPU time 117.468750
12:11:59 (2480): app exit status: 0x16
12:11:59 (2480): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 2078849 bytes.
Dumping objects ->
{1571} normal block at 0x0000021DA6C44CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1560} normal block at 0x0000021DA6C44A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1549} normal block at 0x0000021DA6C44860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1538} normal block at 0x0000021DA6C44C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1527} normal block at 0x0000021DA6C44BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1496} normal block at 0x0000021DA6C2FCC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1485} normal block at 0x0000021DA6C31700, 85 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) : {1482} normal block at 0x0000021DA6C45F00, 8 bytes long.
 Data: <  q     > 00 00 71 A8 1D 02 00 00 
{885} normal block at 0x0000021DA6C317A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{308} normal block at 0x0000021DA6C460E0, 8 bytes long.
 Data: < g      > 00 67 C4 A6 1D 02 00 00 
{299} normal block at 0x0000021DA6C321C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000021DA6C46090, 16 bytes long.
 Data: < f              > 08 66 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021DA6C456E0, 16 bytes long.
 Data: < e              > E0 65 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021DA6C40910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000021DA6C457D0, 16 bytes long.
 Data: < e              > B8 65 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021DA6C45690, 16 bytes long.
 Data: < e              > 90 65 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021DA6C45640, 16 bytes long.
 Data: <he              > 68 65 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021DA6C45D70, 16 bytes long.
 Data: <@e              > 40 65 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021DA6C44780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000021DA6C461D0, 16 bytes long.
 Data: <                > 98 F8 C2 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021DA6C41630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000021DA6C45D20, 16 bytes long.
 Data: <p               > 70 F8 C2 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021DA6C45AF0, 16 bytes long.
 Data: <H               > 48 F8 C2 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021DA6C46040, 16 bytes long.
 Data: <                > 20 F8 C2 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021DA6C45FF0, 16 bytes long.
 Data: <                > F8 F7 C2 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021DA6C45EB0, 16 bytes long.
 Data: <                > D0 F7 C2 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021DA6C455A0, 16 bytes long.
 Data: <                > A8 F7 C2 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021DA6C408B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000021DA6C45CD0, 16 bytes long.
 Data: <                > 80 F7 C2 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021DA6C2F780, 320 bytes long.
 Data: < \              > D0 5C C4 A6 1D 02 00 00 B0 08 C4 A6 1D 02 00 00 
{278} normal block at 0x0000021DA6C45B90, 16 bytes long.
 Data: < e              > 20 65 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021DA6C45500, 16 bytes long.
 Data: < d              > F8 64 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021DA6C40C10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000021DA6C45A00, 16 bytes long.
 Data: < d              > D0 64 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021DA6C41510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000021DA6C454B0, 16 bytes long.
 Data: < d              > 18 64 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021DA6C45DC0, 16 bytes long.
 Data: < c              > F0 63 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021DA6C45AA0, 16 bytes long.
 Data: < c              > C8 63 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021DA6C45FA0, 16 bytes long.
 Data: < c              > A0 63 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021DA6C45A50, 16 bytes long.
 Data: <xc              > 78 63 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021DA6C45460, 16 bytes long.
 Data: <Pc              > 50 63 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021DA6C45E60, 16 bytes long.
 Data: <pK              > 70 4B C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021DA6C44B70, 40 bytes long.
 Data: <`^              > 60 5E C4 A6 1D 02 00 00 C0 FC C2 A6 1D 02 00 00 
{264} normal block at 0x0000021DA6C45550, 16 bytes long.
 Data: <0c              > 30 63 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021DA6C45F50, 16 bytes long.
 Data: < c              > 08 63 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021DA6C410F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000021DA6C45E10, 16 bytes long.
 Data: < b              > E0 62 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021DA6C462E0, 992 bytes long.
 Data: < ^              > 10 5E C4 A6 1D 02 00 00 F0 10 C4 A6 1D 02 00 00 
{96} normal block at 0x0000021DA6C40C70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000021DA6C3D2F0, 16 bytes long.
 Data: <                > E0 06 C4 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000021DA6C406E0, 40 bytes long.
 Data: <        p       > F0 D2 C3 A6 1D 02 00 00 70 0C C4 A6 1D 02 00 00 
{73} normal block at 0x0000021DA6C3D930, 16 bytes long.
 Data: <   (            > 80 EA C1 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021DA6C3DD40, 16 bytes long.
 Data: <@  (            > 40 E9 C1 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021DA6C3D890, 16 bytes long.
 Data: < W (            > F8 57 BE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021DA6C3D2A0, 16 bytes long.
 Data: < W (            > D8 57 BE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021DA6C3D020, 16 bytes long.
 Data: <P  (            > 50 04 BE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021DA6C3DCF0, 16 bytes long.
 Data: <0  (            > 30 04 BE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021DA6C3DAC0, 16 bytes long.
 Data: <   (            > E0 02 BE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021DA6C3D3E0, 16 bytes long.
 Data: <   (            > 10 04 BE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021DA6C3D8E0, 16 bytes long.
 Data: <p  (            > 70 04 BE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021DA6C3D700, 16 bytes long.
 Data: <   (            > 18 C0 BC 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>