Task 38596085

Name TYK2_A10_A04_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND1188_0
Workunit 31552178
Created 24 Mar 2026, 11:02:12 UTC
Sent 24 Mar 2026, 11:02:17 UTC
Report deadline 29 Mar 2026, 11:02:17 UTC
Received 24 Mar 2026, 11:15:24 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648372
Run time 2 min 43 sec
CPU time 38 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 12,746.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 616.68 MB
Peak swap size 6.65 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke k�re (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:06:15 (5360): wrapper (7.9.26016): starting
13:06:18 (5360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
13:06:22 (5360): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:06:22 (5360): 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.
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
13:07:50 (5360): C:/Windows/system32/cmd.exe exited; CPU time 38.250000
13:07:50 (5360): app exit status: 0x16
13:07:50 (5360): called boinc_finish(195)
0 bytes in 0 Free Blocks.
534 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: 831361 bytes.
Dumping objects ->
{3835224} normal block at 0x0000016765E55FF0, 48 bytes long.
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{3835213} normal block at 0x0000016765E55F80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000016765E55EA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x0000016765E55DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000016765E56450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x0000016767987800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x0000016765EAA960, 139 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) : {3835134} normal block at 0x0000016765E4D500, 8 bytes long.
 Data: <  &#170;gg   > 00 00 AA 67 67 01 00 00 
{3834537} normal block at 0x0000016765EAB800, 139 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000016765E4DBE0, 8 bytes long.
 Data: < &#213;&#227;eg   > 90 D5 E3 65 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000016765E40E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016765E41950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000016765E54D00, 16 bytes long.
 Data: <8h&#229;eg           > 38 68 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016765E54CB0, 16 bytes long.
 Data: < h&#229;eg           > 10 68 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016765E50960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000016765E54BC0, 16 bytes long.
 Data: <&#232;g&#229;eg           > E8 67 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016765E54B70, 16 bytes long.
 Data: <&#192;g&#229;eg           > C0 67 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016765E54FD0, 16 bytes long.
 Data: < g&#229;eg           > 98 67 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016765E54B20, 16 bytes long.
 Data: <pg&#229;eg           > 70 67 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016765E56060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000016765E54A30, 16 bytes long.
 Data: <&#200; &#228;eg           > C8 05 E4 65 67 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016765E51080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000016765E55660, 16 bytes long.
 Data: <&#160; &#228;eg           > A0 05 E4 65 67 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016765E555C0, 16 bytes long.
 Data: <x &#228;eg           > 78 05 E4 65 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016765E54990, 16 bytes long.
 Data: <P &#228;eg           > 50 05 E4 65 67 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016765E55430, 16 bytes long.
 Data: <( &#228;eg           > 28 05 E4 65 67 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016765E54940, 16 bytes long.
 Data: <  &#228;eg           > 00 05 E4 65 67 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016765E55890, 16 bytes long.
 Data: <&#216; &#228;eg           > D8 04 E4 65 67 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016765E514A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000016765E553E0, 16 bytes long.
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{274} normal block at 0x0000016765E404B0, 320 bytes long.
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{273} normal block at 0x0000016765E55840, 16 bytes long.
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{272} normal block at 0x0000016765E54AD0, 16 bytes long.
 Data: <(g&#229;eg           > 28 67 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016765E50BA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000016765E552F0, 16 bytes long.
 Data: < g&#229;eg           > 00 67 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016765E50720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000016765E55520, 16 bytes long.
 Data: <Hf&#229;eg           > 48 66 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016765E556B0, 16 bytes long.
 Data: < f&#229;eg           > 20 66 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016765E55160, 16 bytes long.
 Data: <&#248;e&#229;eg           > F8 65 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016765E54C10, 16 bytes long.
 Data: <&#208;e&#229;eg           > D0 65 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016765E557F0, 16 bytes long.
 Data: <&#168;e&#229;eg           > A8 65 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016765E54E40, 16 bytes long.
 Data: < e&#229;eg           > 80 65 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016765E54C60, 16 bytes long.
 Data: < b&#229;eg           > 20 62 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016765E56220, 40 bytes long.
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{259} normal block at 0x0000016765E557A0, 16 bytes long.
 Data: <`e&#229;eg           > 60 65 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016765E54DF0, 16 bytes long.
 Data: <8e&#229;eg           > 38 65 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016765E50600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000016765E55110, 16 bytes long.
 Data: < e&#229;eg           > 10 65 E5 65 67 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016765E56510, 992 bytes long.
 Data: < Q&#229;eg     &#229;eg   > 10 51 E5 65 67 01 00 00 00 06 E5 65 67 01 00 00 
{91} normal block at 0x0000016765E50AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000016765E4D8C0, 16 bytes long.
 Data: < &#196;&#227;eg           > 90 C4 E3 65 67 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000016765E3C490, 40 bytes long.
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{68} normal block at 0x0000016765E4DB40, 16 bytes long.
 Data: < &#234;&#190; &#246;           > 80 EA BE 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016765E4D7D0, 16 bytes long.
 Data: <@&#233;&#190; &#246;           > 40 E9 BE 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016765E4DAF0, 16 bytes long.
 Data: <&#248;W&#187; &#246;           > F8 57 BB 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016765E4D050, 16 bytes long.
 Data: <&#216;W&#187; &#246;           > D8 57 BB 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016765E4D780, 16 bytes long.
 Data: <P &#187; &#246;           > 50 04 BB 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016765E4DD20, 16 bytes long.
 Data: <0 &#187; &#246;           > 30 04 BB 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016765E4DA50, 16 bytes long.
 Data: <&#224; &#187; &#246;           > E0 02 BB 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016765E4DAA0, 16 bytes long.
 Data: <  &#187; &#246;           > 10 04 BB 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016765E4DC30, 16 bytes long.
 Data: <p &#187; &#246;           > 70 04 BB 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016765E4D690, 16 bytes long.
 Data: < &#192;&#185; &#246;           > 18 C0 B9 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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