Task 38613334

Name	TYK2_A15_A05_r0_3-QUICO_ATM_OpenFF_TYK2-1-6-RND0823_1
Workunit	31561703
Created	16 Apr 2026, 18:43:08 UTC
Sent	16 Apr 2026, 18:43:12 UTC
Report deadline	21 Apr 2026, 18:43:12 UTC
Received	17 Apr 2026, 18:11:43 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	609938
Run time	9 hours 12 min 53 sec
CPU time	9 hours 12 min 53 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	3,047.70 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	588.15 MB
Peak swap size	3.68 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Det g�r inte att k�ra (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:45:20 (11752): wrapper (7.9.26016): starting
20:45:20 (11752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A05_0.pdb
QB_A15_A05_0.xml
QB_A15_A05.inpcrd
QB_A15_A05_input.yaml
QB_A15_A05.pdb
QB_A15_A05.prmtop
QB_A15_A05_sys.xml
run.bat
run.sh
20:45:21 (11752): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:45:21 (11752): 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.
07:05:34 (4436): wrapper (7.9.26016): starting
07:05:34 (4436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
16:28:14 (18032): wrapper (7.9.26016): starting
16:28:14 (18032): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
20:09:53 (18032): C:/Windows/system32/cmd.exe exited; CPU time 13409.328125
20:09:53 (18032): app exit status: 0x16
20:09:53 (18032): 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: 182742772 bytes.
Dumping objects ->
{1780} normal block at 0x0000028F018951E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1769} normal block at 0x0000028F01895090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1758} normal block at 0x0000028F01895020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1747} normal block at 0x0000028F018956B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1736} normal block at 0x0000028F01895720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1705} normal block at 0x0000028F0187FEE0, 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) : {1692} normal block at 0x0000028F01895830, 8 bytes long.
 Data: <        > 00 00 85 01 8F 02 00 00 
{304} normal block at 0x0000028F018965F0, 8 bytes long.
 Data: < l      > 10 6C 89 01 8F 02 00 00 
{295} normal block at 0x0000028F01881900, 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 0x0000028F01896780, 16 bytes long.
 Data: < k              > 18 6B 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028F01895C90, 16 bytes long.
 Data: < j              > F0 6A 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028F01890EF0, 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 0x0000028F01895C40, 16 bytes long.
 Data: < j              > C8 6A 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028F01896410, 16 bytes long.
 Data: < j              > A0 6A 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028F01895BF0, 16 bytes long.
 Data: <xj              > 78 6A 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028F018965A0, 16 bytes long.
 Data: <Pj              > 50 6A 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028F01895410, 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 0x0000028F018962D0, 16 bytes long.
 Data: <                > D8 F2 87 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028F01890C50, 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 0x0000028F01895CE0, 16 bytes long.
 Data: <                > B0 F2 87 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028F01895A10, 16 bytes long.
 Data: <                > 88 F2 87 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028F01895B50, 16 bytes long.
 Data: <`               > 60 F2 87 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028F01895FB0, 16 bytes long.
 Data: <8               > 38 F2 87 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028F01896280, 16 bytes long.
 Data: <                > 10 F2 87 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028F018959C0, 16 bytes long.
 Data: <                > E8 F1 87 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028F01891970, 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 0x0000028F01895970, 16 bytes long.
 Data: <                > C0 F1 87 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028F0187F1C0, 320 bytes long.
 Data: <pY      p       > 70 59 89 01 8F 02 00 00 70 19 89 01 8F 02 00 00 
{274} normal block at 0x0000028F01895F60, 16 bytes long.
 Data: <0j              > 30 6A 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028F01895D80, 16 bytes long.
 Data: < j              > 08 6A 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028F01890E30, 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 0x0000028F01896550, 16 bytes long.
 Data: < i              > E0 69 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028F018919D0, 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 0x0000028F01895920, 16 bytes long.
 Data: <(i              > 28 69 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028F01896230, 16 bytes long.
 Data: < i              > 00 69 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028F01895BA0, 16 bytes long.
 Data: < h              > D8 68 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028F01895B00, 16 bytes long.
 Data: < h              > B0 68 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028F018960F0, 16 bytes long.
 Data: < h              > 88 68 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028F01896190, 16 bytes long.
 Data: <`h              > 60 68 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028F01895AB0, 16 bytes long.
 Data: < T              > 80 54 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028F01895480, 40 bytes long.
 Data: < Z              > B0 5A 89 01 8F 02 00 00 E0 FE 87 01 8F 02 00 00 
{260} normal block at 0x0000028F018961E0, 16 bytes long.
 Data: <@h              > 40 68 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028F018958D0, 16 bytes long.
 Data: < h              > 18 68 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028F018918B0, 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 0x0000028F01895A60, 16 bytes long.
 Data: < g              > F0 67 89 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028F018967F0, 992 bytes long.
 Data: <`Z              > 60 5A 89 01 8F 02 00 00 B0 18 89 01 8F 02 00 00 
{92} normal block at 0x0000028F01890E90, 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 0x0000028F0188D470, 16 bytes long.
 Data: <                > A0 E3 87 01 8F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000028F0187E3A0, 40 bytes long.
 Data: <p               > 70 D4 88 01 8F 02 00 00 90 0E 89 01 8F 02 00 00 
{69} normal block at 0x0000028F0188DCE0, 16 bytes long.
 Data: <  2Z            > 80 EA 32 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028F0188D3D0, 16 bytes long.
 Data: <@ 2Z            > 40 E9 32 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028F0188DB00, 16 bytes long.
 Data: < W/Z            > F8 57 2F 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028F0188D650, 16 bytes long.
 Data: < W/Z            > D8 57 2F 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028F0188D7E0, 16 bytes long.
 Data: <P /Z            > 50 04 2F 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028F0188DA10, 16 bytes long.
 Data: <0 /Z            > 30 04 2F 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028F0188D240, 16 bytes long.
 Data: <  /Z            > E0 02 2F 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028F0188D600, 16 bytes long.
 Data: <  /Z            > 10 04 2F 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028F0188D510, 16 bytes long.
 Data: <p /Z            > 70 04 2F 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028F0188DF10, 16 bytes long.
 Data: <  -Z            > 18 C0 2D 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>