Task 38612756

Name MCL1_A26_A08_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7687_0
Workunit 31565330
Created 16 Apr 2026, 11:21:38 UTC
Sent 16 Apr 2026, 11:21:46 UTC
Report deadline 21 Apr 2026, 11:21:46 UTC
Received 17 Apr 2026, 1:51:46 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651995
Run time 1 hours 36 min 8 sec
CPU time 1 hours 34 min 57 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 519.77 MB
Peak swap size 12.68 GB
Peak disk usage 2.90 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>
02:14:58 (3980): wrapper (7.9.26016): starting
02:14:58 (3980): 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
02:14:59 (3980): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:14:59 (3980): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\2\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
03:50:30 (3980): C:/Windows/system32/cmd.exe exited; CPU time 5697.937500
03:50:30 (3980): app exit status: 0x16
03:50:30 (3980): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 181686977 bytes.
Dumping objects ->
{3835538} normal block at 0x000001521A675F00, 48 bytes long.
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{3835527} normal block at 0x000001521C426930, 32 bytes long.
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{3835516} normal block at 0x000001521C426DB0, 32 bytes long.
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{3835505} normal block at 0x000001521C427890, 32 bytes long.
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{3835494} normal block at 0x000001521C4266F0, 32 bytes long.
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{3835463} normal block at 0x000001521A6762F0, 48 bytes long.
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{3835452} normal block at 0x000001521A6C1E10, 140 bytes long.
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..\api\boinc_api.cpp(309) : {3835449} normal block at 0x000001521A66E840, 8 bytes long.
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{3834673} normal block at 0x000001521A6C2F20, 140 bytes long.
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{3833945} normal block at 0x000001521A66F380, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001521A6630B0, 260 bytes long.
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{289} normal block at 0x000001521A65E7B0, 80 bytes long.
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{288} normal block at 0x000001521A6775C0, 16 bytes long.
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{287} normal block at 0x000001521A6774D0, 16 bytes long.
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{286} normal block at 0x000001521A672B50, 32 bytes long.
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{285} normal block at 0x000001521A676A30, 16 bytes long.
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{284} normal block at 0x000001521A676850, 16 bytes long.
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{283} normal block at 0x000001521A6769E0, 16 bytes long.
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{282} normal block at 0x000001521A677110, 16 bytes long.
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{281} normal block at 0x000001521A676520, 48 bytes long.
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{280} normal block at 0x000001521A676800, 16 bytes long.
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{279} normal block at 0x000001521A6720D0, 32 bytes long.
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{278} normal block at 0x000001521A676760, 16 bytes long.
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{276} normal block at 0x000001521A677570, 16 bytes long.
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{275} normal block at 0x000001521A676940, 16 bytes long.
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{274} normal block at 0x000001521A676990, 16 bytes long.
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{273} normal block at 0x000001521A676DA0, 16 bytes long.
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{272} normal block at 0x000001521A6772F0, 16 bytes long.
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{271} normal block at 0x000001521A671E90, 32 bytes long.
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{270} normal block at 0x000001521A676F30, 16 bytes long.
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{269} normal block at 0x000001521A661500, 320 bytes long.
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{268} normal block at 0x000001521A677520, 16 bytes long.
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{267} normal block at 0x000001521A676E40, 16 bytes long.
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{266} normal block at 0x000001521A6729D0, 32 bytes long.
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{265} normal block at 0x000001521A676E90, 16 bytes long.
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{264} normal block at 0x000001521A6726D0, 32 bytes long.
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{263} normal block at 0x000001521A6767B0, 16 bytes long.
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{262} normal block at 0x000001521A676EE0, 16 bytes long.
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{261} normal block at 0x000001521A677390, 16 bytes long.
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{260} normal block at 0x000001521A676D00, 16 bytes long.
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{259} normal block at 0x000001521A676C10, 16 bytes long.
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{258} normal block at 0x000001521A677340, 16 bytes long.
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{256} normal block at 0x000001521A677660, 16 bytes long.
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{255} normal block at 0x000001521A676050, 40 bytes long.
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{254} normal block at 0x000001521A6772A0, 16 bytes long.
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{253} normal block at 0x000001521A677430, 16 bytes long.
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{252} normal block at 0x000001521A6728B0, 32 bytes long.
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{251} normal block at 0x000001521A677070, 16 bytes long.
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{250} normal block at 0x000001521A6776D0, 992 bytes long.
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{85} normal block at 0x000001521A66E9D0, 16 bytes long.
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{84} normal block at 0x000001521A65C530, 40 bytes long.
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{63} normal block at 0x000001521A66F060, 16 bytes long.
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{62} normal block at 0x000001521A66EFC0, 16 bytes long.
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{61} normal block at 0x000001521A66F0B0, 16 bytes long.
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{60} normal block at 0x000001521A66F650, 16 bytes long.
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{59} normal block at 0x000001521A66F600, 16 bytes long.
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{58} normal block at 0x000001521A66E7A0, 16 bytes long.
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{57} normal block at 0x000001521A66F5B0, 16 bytes long.
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{56} normal block at 0x000001521A66F420, 16 bytes long.
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{55} normal block at 0x000001521A66EED0, 16 bytes long.
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{54} normal block at 0x000001521A66F510, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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