Task 38592695

Name shp2_A17_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_SHP2-0-6-RND9232_7
Workunit 31549159
Created 21 Jan 2026, 22:14:28 UTC
Sent 21 Jan 2026, 22:14:29 UTC
Report deadline 26 Jan 2026, 22:14:29 UTC
Received 22 Jan 2026, 2:00:19 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 639495
Run time 2 hours 31 min 5 sec
CPU time 2 hours 31 min 5 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 836.03 MB
Peak swap size 10.74 GB
Peak disk usage 3.30 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:16:17 (15772): wrapper (7.9.26016): starting
23:16:17 (15772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A09_0.pdb
QB_A17_A09_0.xml
QB_A17_A09_equil.pdb
QB_A17_A09.inpcrd
QB_A17_A09_input.yaml
QB_A17_A09_mdlambda.pdb
QB_A17_A09_min.pdb
QB_A17_A09_npt.pdb
QB_A17_A09.pdb
QB_A17_A09.prmtop
QB_A17_A09_sys.xml
QB_A17_A09_therm.pdb
run.bat
run.sh
23:16:19 (15772): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:16:19 (15772): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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.
02:39:57 (13280): wrapper (7.9.26016): starting
02:39:57 (13280): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
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 "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\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
02:58:40 (13280): C:/Windows/system32/cmd.exe exited; CPU time 1172.781250
02:58:40 (13280): app exit status: 0x16
02:58:40 (13280): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 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: 18033071 bytes.
Dumping objects ->
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{3850246} normal block at 0x00000219FC3A3450, 195 bytes long.
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{276} normal block at 0x00000219FA630D60, 32 bytes long.
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{275} normal block at 0x00000219FA635B90, 16 bytes long.
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{67} normal block at 0x00000219FA62D6A0, 16 bytes long.
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{66} normal block at 0x00000219FA62DD30, 16 bytes long.
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{65} normal block at 0x00000219FA62D380, 16 bytes long.
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{64} normal block at 0x00000219FA62CE80, 16 bytes long.
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{63} normal block at 0x00000219FA62DBA0, 16 bytes long.
 Data: <0 &#201;H&#246;           > 30 04 C9 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000219FA62DCE0, 16 bytes long.
 Data: <&#224; &#201;H&#246;           > E0 02 C9 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000219FA62D880, 16 bytes long.
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{60} normal block at 0x00000219FA62D920, 16 bytes long.
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{59} normal block at 0x00000219FA62DA60, 16 bytes long.
 Data: < &#192;&#199;H&#246;           > 18 C0 C7 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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