Task 38639140

Name	tnks2_A19_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND3585_0
Workunit	31586772
Created	30 Apr 2026, 15:09:27 UTC
Sent	30 Apr 2026, 15:09:32 UTC
Report deadline	5 May 2026, 15:09:32 UTC
Received	1 May 2026, 10:11:04 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	648398
Run time	1 hours 30 min 1 sec
CPU time	1 hours 23 min 17 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	14,569.39 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	534.72 MB
Peak swap size	8.09 GB
Peak disk usage	2.94 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>
17:10:57 (8752): wrapper (7.9.26016): starting
17:10:57 (8752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A17_0.pdb
QB_A19_A17_0.xml
QB_A19_A17.inpcrd
QB_A19_A17_input.yaml
QB_A19_A17.pdb
QB_A19_A17.prmtop
QB_A19_A17_sys.xml
run.bat
run.sh
17:10:58 (8752): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:10:58 (8752): 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\1\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\1\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.
18:24:31 (17092): wrapper (7.9.26016): starting
18:24:31 (17092): 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\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {2080} normal block at 0x0000027054E751D0, 8 bytes long.
 Data: <  (Up   > 00 00 28 55 70 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000027054E76510, 1080 bytes long.
 Data: <XC              > 58 43 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
10:40:04 (15916): wrapper (7.9.26016): starting
10:40:04 (15916): 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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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
12:09:09 (15916): C:/Windows/system32/cmd.exe exited; CPU time 4997.203125
12:09:09 (15916): app exit status: 0x16
12:09:09 (15916): 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: 81869618 bytes.
Dumping objects ->
{2168} normal block at 0x000001DDA8DF09B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{2157} normal block at 0x000001DDA8DF0390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{2146} normal block at 0x000001DDA8DF07F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{2135} normal block at 0x000001DDA8DF0860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{2124} normal block at 0x000001DDA8DF08D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{2093} normal block at 0x000001DDA8DDE450, 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) : {2080} normal block at 0x000001DDA8DF5D20, 8 bytes long.
 Data: <        > 00 00 DA A8 DD 01 00 00 
{305} normal block at 0x000001DDA8DF5EB0, 8 bytes long.
 Data: <@h      > 40 68 DF A8 DD 01 00 00 
{296} normal block at 0x000001DDA8DE2090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001DDA8DF55A0, 16 bytes long.
 Data: <Hg              > 48 67 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DDA8DF6090, 16 bytes long.
 Data: < g              > 20 67 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DDA8DF1170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001DDA8DF5DC0, 16 bytes long.
 Data: < f              > F8 66 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DDA8DF5AF0, 16 bytes long.
 Data: < f              > D0 66 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDA8DF5F00, 16 bytes long.
 Data: < f              > A8 66 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DDA8DF5500, 16 bytes long.
 Data: < f              > 80 66 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDA8DF0780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001DDA8DF57D0, 16 bytes long.
 Data: <                > 18 F3 DD A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DDA8DF12F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001DDA8DF6360, 16 bytes long.
 Data: <                > F0 F2 DD A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDA8DF58C0, 16 bytes long.
 Data: <                > C8 F2 DD A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDA8DF5C80, 16 bytes long.
 Data: <                > A0 F2 DD A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DDA8DF5E60, 16 bytes long.
 Data: <x               > 78 F2 DD A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDA8DF5960, 16 bytes long.
 Data: <P               > 50 F2 DD A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DDA8DF6270, 16 bytes long.
 Data: <(               > 28 F2 DD A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DDA8DF0ED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001DDA8DF6040, 16 bytes long.
 Data: <                > 00 F2 DD A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DDA8DDF200, 320 bytes long.
 Data: <@`              > 40 60 DF A8 DD 01 00 00 D0 0E DF A8 DD 01 00 00 
{275} normal block at 0x000001DDA8DF5D70, 16 bytes long.
 Data: <`f              > 60 66 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDA8DF5730, 16 bytes long.
 Data: <8f              > 38 66 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDA8DF1530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001DDA8DF5AA0, 16 bytes long.
 Data: < f              > 10 66 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DDA8DF18F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001DDA8DF5A50, 16 bytes long.
 Data: <Xe              > 58 65 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DDA8DF5550, 16 bytes long.
 Data: <0e              > 30 65 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDA8DF54B0, 16 bytes long.
 Data: < e              > 08 65 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDA8DF5780, 16 bytes long.
 Data: < d              > E0 64 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDA8DF5910, 16 bytes long.
 Data: < d              > B8 64 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DDA8DF62C0, 16 bytes long.
 Data: < d              > 90 64 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDA8DF56E0, 16 bytes long.
 Data: <@               > 40 09 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DDA8DF0940, 40 bytes long.
 Data: < V      P       > E0 56 DF A8 DD 01 00 00 50 E4 DD A8 DD 01 00 00 
{261} normal block at 0x000001DDA8DF60E0, 16 bytes long.
 Data: <pd              > 70 64 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DDA8DF5A00, 16 bytes long.
 Data: <Hd              > 48 64 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DDA8DF0B10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001DDA8DF5690, 16 bytes long.
 Data: < d              > 20 64 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DDA8DF6420, 992 bytes long.
 Data: < V              > 90 56 DF A8 DD 01 00 00 10 0B DF A8 DD 01 00 00 
{93} normal block at 0x000001DDA8DF17D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001DDA8DED770, 16 bytes long.
 Data: <                > 10 07 DF A8 DD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DDA8DF0710, 40 bytes long.
 Data: <p               > 70 D7 DE A8 DD 01 00 00 D0 17 DF A8 DD 01 00 00 
{70} normal block at 0x000001DDA8DED950, 16 bytes long.
 Data: <   C            > 80 EA D4 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DDA8DED5E0, 16 bytes long.
 Data: <@  C            > 40 E9 D4 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DDA8DED720, 16 bytes long.
 Data: < W C            > F8 57 D1 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DDA8DED360, 16 bytes long.
 Data: < W C            > D8 57 D1 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DDA8DEDA40, 16 bytes long.
 Data: <P  C            > 50 04 D1 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DDA8DED2C0, 16 bytes long.
 Data: <0  C            > 30 04 D1 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DDA8DEE030, 16 bytes long.
 Data: <   C            > E0 02 D1 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDA8DED4F0, 16 bytes long.
 Data: <   C            > 10 04 D1 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDA8DEDBD0, 16 bytes long.
 Data: <p  C            > 70 04 D1 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DDA8DEDAE0, 16 bytes long.
 Data: <   C            > 18 C0 CF 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>