Task 38627831

Name cdk8_A07_A15_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6475_4
Workunit 31577234
Created 24 Apr 2026, 13:35:47 UTC
Sent 24 Apr 2026, 13:35:47 UTC
Report deadline 29 Apr 2026, 13:35:47 UTC
Received 24 Apr 2026, 17:26:15 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 644626
Run time 2 min 5 sec
CPU time 52 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 84,059.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 866.67 MB
Peak swap size 13.40 GB
Peak disk usage 1.44 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>
19:23:01 (29516): wrapper (7.9.26016): starting
19:23:01 (29516): 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
19:23:03 (29516): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:23:03 (29516): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\32\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
19:24:10 (29516): C:/Windows/system32/cmd.exe exited; CPU time 52.562500
19:24:10 (29516): app exit status: 0x16
19:24:10 (29516): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 1071939 bytes.
Dumping objects ->
{3835546} normal block at 0x00000216510BC2D0, 48 bytes long.
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{3835535} normal block at 0x00000216510BD0D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000002164F3D4C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835513} normal block at 0x000002164F3D4AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002164F3D4BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835471} normal block at 0x000002165110A470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000002165111E9F0, 102 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) : {3835457} normal block at 0x000002164F3CDA10, 8 bytes long.
 Data: <  &#140;O    > 00 00 8C 4F 16 02 00 00 
{3834682} normal block at 0x000002165111E050, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002164F3CD920, 8 bytes long.
 Data: <p&#214;;O    > 70 D6 3B 4F 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002164F3C0700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002164F3C25B0, 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 0x000002164F3D5F70, 16 bytes long.
 Data: <hg=O            > 68 67 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002164F3D5CA0, 16 bytes long.
 Data: <@g=O            > 40 67 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002164F3D1380, 32 bytes long.
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{291} normal block at 0x000002164F3D58E0, 16 bytes long.
 Data: < g=O            > 18 67 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002164F3D5520, 16 bytes long.
 Data: <&#240;f=O            > F0 66 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002164F3D6380, 16 bytes long.
 Data: <&#200;f=O            > C8 66 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002164F3D63D0, 16 bytes long.
 Data: <&#160;f=O            > A0 66 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002164F3D4B80, 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 0x000002164F3D54D0, 16 bytes long.
 Data: <&#248;&#248;;O            > F8 F8 3B 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002164F3D1140, 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 0x000002164F3D5F20, 16 bytes long.
 Data: <&#208;&#248;;O            > D0 F8 3B 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002164F3D5930, 16 bytes long.
 Data: <&#168;&#248;;O            > A8 F8 3B 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002164F3D5C00, 16 bytes long.
 Data: < &#248;;O            > 80 F8 3B 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002164F3D5B60, 16 bytes long.
 Data: <X&#248;;O            > 58 F8 3B 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002164F3D5610, 16 bytes long.
 Data: <0&#248;;O            > 30 F8 3B 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002164F3D5A70, 16 bytes long.
 Data: < &#248;;O            > 08 F8 3B 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002164F3D0D80, 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 0x000002164F3D5B10, 16 bytes long.
 Data: <&#224;&#247;;O            > E0 F7 3B 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002164F3BF7E0, 320 bytes long.
 Data: < [=O      =O    > 10 5B 3D 4F 16 02 00 00 80 0D 3D 4F 16 02 00 00 
{274} normal block at 0x000002164F3D5E80, 16 bytes long.
 Data: < f=O            > 80 66 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002164F3D6330, 16 bytes long.
 Data: <Xf=O            > 58 66 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002164F3D0780, 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 0x000002164F3D5E30, 16 bytes long.
 Data: <0f=O            > 30 66 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002164F3D0A80, 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 0x000002164F3D62E0, 16 bytes long.
 Data: <xe=O            > 78 65 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002164F3D57F0, 16 bytes long.
 Data: <Pe=O            > 50 65 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002164F3D55C0, 16 bytes long.
 Data: <(e=O            > 28 65 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002164F3D5AC0, 16 bytes long.
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{265} normal block at 0x000002164F3D5DE0, 16 bytes long.
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{264} normal block at 0x000002164F3D6290, 16 bytes long.
 Data: <&#176;d=O            > B0 64 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002164F3D5D40, 16 bytes long.
 Data: <&#176;F=O            > B0 46 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002164F3D46B0, 40 bytes long.
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{260} normal block at 0x000002164F3D59D0, 16 bytes long.
 Data: < d=O            > 90 64 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002164F3D5CF0, 16 bytes long.
 Data: <hd=O            > 68 64 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002164F3D1440, 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 0x000002164F3D5480, 16 bytes long.
 Data: <@d=O            > 40 64 3D 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002164F3D6440, 992 bytes long.
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{92} normal block at 0x000002164F3D0C00, 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 0x000002164F3CCF70, 16 bytes long.
 Data: < &#228;;O            > 20 E4 3B 4F 16 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002164F3BE420, 40 bytes long.
 Data: <p&#207;<O      =O    > 70 CF 3C 4F 16 02 00 00 00 0C 3D 4F 16 02 00 00 
{69} normal block at 0x000002164F3CD8D0, 16 bytes long.
 Data: < &#234;&#250;M&#246;           > 80 EA FA 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002164F3CD380, 16 bytes long.
 Data: <@&#233;&#250;M&#246;           > 40 E9 FA 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002164F3CD2E0, 16 bytes long.
 Data: <&#248;W&#247;M&#246;           > F8 57 F7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002164F3CD060, 16 bytes long.
 Data: <&#216;W&#247;M&#246;           > D8 57 F7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002164F3CDCE0, 16 bytes long.
 Data: <P &#247;M&#246;           > 50 04 F7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002164F3CD6F0, 16 bytes long.
 Data: <0 &#247;M&#246;           > 30 04 F7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002164F3CD650, 16 bytes long.
 Data: <&#224; &#247;M&#246;           > E0 02 F7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002164F3CD6A0, 16 bytes long.
 Data: <  &#247;M&#246;           > 10 04 F7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002164F3CD1A0, 16 bytes long.
 Data: <p &#247;M&#246;           > 70 04 F7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002164F3CD150, 16 bytes long.
 Data: < &#192;&#245;M&#246;           > 18 C0 F5 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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