Task 38629060

Name cdk8_A26_A32_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND7913_1
Workunit 31577396
Created 25 Apr 2026, 0:48:16 UTC
Sent 25 Apr 2026, 0:48:42 UTC
Report deadline 30 Apr 2026, 0:48:42 UTC
Received 25 Apr 2026, 10:12:13 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 619721
Run time 12 min 23 sec
CPU time 10 min 51 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,000.04 MB
Peak swap size 13.23 GB
Peak disk usage 2.82 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>
11:58:18 (41360): wrapper (7.9.26016): starting
11:58:18 (41360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
11:58:21 (41360): Library/usr/bin/tar.exe exited; CPU time 0.046875
11:58:21 (41360): 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\005\slots\4\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\005\slots\4\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\005\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\4\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
12:10:13 (41360): C:/Windows/system32/cmd.exe exited; CPU time 651.625000
12:10:13 (41360): app exit status: 0x16
12:10:13 (41360): 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: 22738589 bytes.
Dumping objects ->
{3835557} normal block at 0x0000015E76274AE0, 48 bytes long.
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{3835546} normal block at 0x0000015E77FA6FF0, 32 bytes long.
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{3835535} normal block at 0x0000015E77FA6C90, 32 bytes long.
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{3835524} normal block at 0x0000015E77FA6C30, 32 bytes long.
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{3835513} normal block at 0x0000015E77FA6B70, 32 bytes long.
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{3835482} normal block at 0x0000015E76274BC0, 48 bytes long.
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{3835471} normal block at 0x0000015E762DA110, 140 bytes long.
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..\api\boinc_api.cpp(309) : {3835468} normal block at 0x0000015E7626D970, 8 bytes long.
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{3834691} normal block at 0x0000015E762D9B60, 140 bytes long.
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{3833963} normal block at 0x0000015E7626D290, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000015E76261500, 260 bytes long.
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{298} normal block at 0x0000015E762626A0, 80 bytes long.
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{297} normal block at 0x0000015E762759E0, 16 bytes long.
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{296} normal block at 0x0000015E76275990, 16 bytes long.
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{295} normal block at 0x0000015E76270DD0, 32 bytes long.
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{294} normal block at 0x0000015E762758A0, 16 bytes long.
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{293} normal block at 0x0000015E76275E90, 16 bytes long.
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{292} normal block at 0x0000015E76275F30, 16 bytes long.
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{291} normal block at 0x0000015E76275850, 16 bytes long.
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{290} normal block at 0x0000015E76274760, 48 bytes long.
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{289} normal block at 0x0000015E76275800, 16 bytes long.
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{288} normal block at 0x0000015E76270D70, 32 bytes long.
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{287} normal block at 0x0000015E762757B0, 16 bytes long.
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{285} normal block at 0x0000015E76275580, 16 bytes long.
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{284} normal block at 0x0000015E76275760, 16 bytes long.
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{283} normal block at 0x0000015E76275530, 16 bytes long.
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{282} normal block at 0x0000015E762754E0, 16 bytes long.
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{281} normal block at 0x0000015E76275490, 16 bytes long.
 Data: <X &v^           > 58 06 26 76 5E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015E76270BF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000015E762761B0, 16 bytes long.
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{278} normal block at 0x0000015E76260630, 320 bytes long.
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{277} normal block at 0x0000015E76275620, 16 bytes long.
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{276} normal block at 0x0000015E76275440, 16 bytes long.
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{275} normal block at 0x0000015E76270A10, 32 bytes long.
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{274} normal block at 0x0000015E76275940, 16 bytes long.
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{273} normal block at 0x0000015E76270B90, 32 bytes long.
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{272} normal block at 0x0000015E762755D0, 16 bytes long.
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{271} normal block at 0x0000015E76276160, 16 bytes long.
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{270} normal block at 0x0000015E76276250, 16 bytes long.
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{269} normal block at 0x0000015E762753F0, 16 bytes long.
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{268} normal block at 0x0000015E76275B70, 16 bytes long.
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{267} normal block at 0x0000015E762758F0, 16 bytes long.
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{265} normal block at 0x0000015E76275350, 16 bytes long.
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{264} normal block at 0x0000015E76274D10, 40 bytes long.
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{263} normal block at 0x0000015E76276110, 16 bytes long.
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{262} normal block at 0x0000015E76275B20, 16 bytes long.
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{261} normal block at 0x0000015E762712B0, 32 bytes long.
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{260} normal block at 0x0000015E762756C0, 16 bytes long.
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{259} normal block at 0x0000015E762762C0, 992 bytes long.
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{95} normal block at 0x0000015E76270950, 32 bytes long.
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{94} normal block at 0x0000015E7626D2E0, 16 bytes long.
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{93} normal block at 0x0000015E7625E490, 40 bytes long.
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{72} normal block at 0x0000015E7626D150, 16 bytes long.
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{71} normal block at 0x0000015E7626D1A0, 16 bytes long.
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{70} normal block at 0x0000015E7626DDD0, 16 bytes long.
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{69} normal block at 0x0000015E7626D100, 16 bytes long.
 Data: <&#216;W&#189; &#246;           > D8 57 BD 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015E7626DD80, 16 bytes long.
 Data: <P &#189; &#246;           > 50 04 BD 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015E7626D010, 16 bytes long.
 Data: <0 &#189; &#246;           > 30 04 BD 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015E7626CF20, 16 bytes long.
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{65} normal block at 0x0000015E7626CF70, 16 bytes long.
 Data: <  &#189; &#246;           > 10 04 BD 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015E7626DC90, 16 bytes long.
 Data: <p &#189; &#246;           > 70 04 BD 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015E7626DC40, 16 bytes long.
 Data: < &#192;&#187; &#246;           > 18 C0 BB 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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