Task 38637306

Name tnks2_A26_A08_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND7565_2
Workunit 31585342
Created 29 Apr 2026, 14:41:14 UTC
Sent 29 Apr 2026, 14:41:19 UTC
Report deadline 4 May 2026, 14:41:19 UTC
Received 30 Apr 2026, 8:40:28 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 163955
Run time 1 min 6 sec
CPU time 26 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.23 MB
Peak swap size 8.13 GB
Peak disk usage 1.43 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:37:59 (49208): wrapper (7.9.26016): starting
10:37:59 (49208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
10:38:00 (49208): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:38:00 (49208): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "G:\PROGRAM1\BOINC\DATA\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
10:38:32 (49208): C:/Windows/system32/cmd.exe exited; CPU time 26.406250
10:38:32 (49208): app exit status: 0x16
10:38:32 (49208): 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: 774463 bytes.
Dumping objects ->
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{3835269} normal block at 0x00000256ED25D960, 48 bytes long.
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{3835258} normal block at 0x00000256EB4F4CD0, 48 bytes long.
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{3835247} normal block at 0x00000256EB4F5130, 48 bytes long.
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{3835236} normal block at 0x00000256EB4F50C0, 48 bytes long.
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{3835205} normal block at 0x00000256ED2A6280, 64 bytes long.
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{3835194} normal block at 0x00000256ED2BE9F0, 102 bytes long.
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..\api\boinc_api.cpp(309) : {3835191} normal block at 0x00000256EB4EDDE0, 8 bytes long.
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{3834568} normal block at 0x00000256ED2BE940, 102 bytes long.
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{3833963} normal block at 0x00000256EB4ED660, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000256EB4E1910, 260 bytes long.
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{298} normal block at 0x00000256EB4DEDA0, 80 bytes long.
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{295} normal block at 0x00000256EB4F1BB0, 32 bytes long.
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{293} normal block at 0x00000256EB4F5D00, 16 bytes long.
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{290} normal block at 0x00000256EB4F4F00, 48 bytes long.
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{289} normal block at 0x00000256EB4F6160, 16 bytes long.
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{288} normal block at 0x00000256EB4F0EF0, 32 bytes long.
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{287} normal block at 0x00000256EB4F5AD0, 16 bytes long.
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{285} normal block at 0x00000256EB4F5DF0, 16 bytes long.
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{284} normal block at 0x00000256EB4F6610, 16 bytes long.
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{282} normal block at 0x00000256EB4F58F0, 16 bytes long.
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{281} normal block at 0x00000256EB4F62F0, 16 bytes long.
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{280} normal block at 0x00000256EB4F10D0, 32 bytes long.
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{279} normal block at 0x00000256EB4F61B0, 16 bytes long.
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{278} normal block at 0x00000256EB4E2790, 320 bytes long.
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{277} normal block at 0x00000256EB4F6250, 16 bytes long.
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{276} normal block at 0x00000256EB4F65C0, 16 bytes long.
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{275} normal block at 0x00000256EB4F19D0, 32 bytes long.
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{274} normal block at 0x00000256EB4F58A0, 16 bytes long.
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{273} normal block at 0x00000256EB4F17F0, 32 bytes long.
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{272} normal block at 0x00000256EB4F6520, 16 bytes long.
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{271} normal block at 0x00000256EB4F6070, 16 bytes long.
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{269} normal block at 0x00000256EB4F5FD0, 16 bytes long.
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{265} normal block at 0x00000256EB4F5CB0, 16 bytes long.
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{262} normal block at 0x00000256EB4F6480, 16 bytes long.
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{261} normal block at 0x00000256EB4F14F0, 32 bytes long.
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{260} normal block at 0x00000256EB4F5EE0, 16 bytes long.
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{95} normal block at 0x00000256EB4F11F0, 32 bytes long.
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{94} normal block at 0x00000256EB4ED0C0, 16 bytes long.
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{72} normal block at 0x00000256EB4ED980, 16 bytes long.
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{71} normal block at 0x00000256EB4ED7F0, 16 bytes long.
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{70} normal block at 0x00000256EB4ED1B0, 16 bytes long.
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{69} normal block at 0x00000256EB4ED570, 16 bytes long.
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{68} normal block at 0x00000256EB4ED160, 16 bytes long.
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{67} normal block at 0x00000256EB4ED6B0, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000256EB4ED7A0, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000256EB4ED520, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000256EB4ED930, 16 bytes long.
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{63} normal block at 0x00000256EB4ED8E0, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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