Task 38607298

Name CDK2_A14_A02_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND8425_2
Workunit 31560810
Created 14 Apr 2026, 9:08:04 UTC
Sent 14 Apr 2026, 9:08:18 UTC
Report deadline 19 Apr 2026, 9:08:18 UTC
Received 14 Apr 2026, 9:13:16 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 605003
Run time 19 sec
CPU time 7 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 10.08 MB
Peak swap size 5.17 MB
Peak disk usage 2.80 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann <sporadic_ac> nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:10:26 (22024): wrapper (7.9.26016): starting
11:10:26 (22024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A02_0.pdb
QB_A14_A02_0.xml
QB_A14_A02.inpcrd
QB_A14_A02_input.yaml
QB_A14_A02.pdb
QB_A14_A02.prmtop
QB_A14_A02_sys.xml
run.bat
run.sh
11:10:28 (22024): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:10:28 (22024): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\12\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
    self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 251, in _openmm_worker_makecontext
    self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platform_properties)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\12\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\12\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 8
11:11:19 (22024): C:/Windows/system32/cmd.exe exited; CPU time 14.343750
11:11:19 (22024): app exit status: 0x16
11:11:19 (22024): 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: 1949199 bytes.
Dumping objects ->
{3837285} normal block at 0x0000017B3D0B4CD0, 48 bytes long.
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{3837274} normal block at 0x0000017B3EF1F340, 32 bytes long.
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{3837263} normal block at 0x0000017B3EF20720, 32 bytes long.
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{3837252} normal block at 0x0000017B3EF1FF40, 32 bytes long.
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{3837241} normal block at 0x0000017B3EF1FEE0, 32 bytes long.
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{3837210} normal block at 0x0000017B3D0B4F00, 48 bytes long.
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{3837199} normal block at 0x0000017B3D11A080, 140 bytes long.
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..\api\boinc_api.cpp(309) : {3837196} normal block at 0x0000017B3D0ADC40, 8 bytes long.
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{3835676} normal block at 0x0000017B3D119C70, 140 bytes long.
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{3833967} normal block at 0x0000017B3D0AD060, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017B3D0A0E10, 260 bytes long.
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{297} normal block at 0x0000017B3D0B0AC0, 32 bytes long.
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{296} normal block at 0x0000017B3D0B5690, 16 bytes long.
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{295} normal block at 0x0000017B3D0B5CD0, 16 bytes long.
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{294} normal block at 0x0000017B3D0B5AF0, 16 bytes long.
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{293} normal block at 0x0000017B3D0B5820, 16 bytes long.
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{292} normal block at 0x0000017B3D0B4D40, 48 bytes long.
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{291} normal block at 0x0000017B3D0B5550, 16 bytes long.
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{290} normal block at 0x0000017B3D0B1000, 32 bytes long.
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{289} normal block at 0x0000017B3D0B54B0, 16 bytes long.
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{287} normal block at 0x0000017B3D0B5E10, 16 bytes long.
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{286} normal block at 0x0000017B3D0B6360, 16 bytes long.
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{285} normal block at 0x0000017B3D0B6310, 16 bytes long.
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{284} normal block at 0x0000017B3D0B5DC0, 16 bytes long.
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{283} normal block at 0x0000017B3D0B5F50, 16 bytes long.
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{282} normal block at 0x0000017B3D0B1060, 32 bytes long.
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{281} normal block at 0x0000017B3D0B6180, 16 bytes long.
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{280} normal block at 0x0000017B3D0A06C0, 320 bytes long.
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{279} normal block at 0x0000017B3D0B5460, 16 bytes long.
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{278} normal block at 0x0000017B3D0B6270, 16 bytes long.
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{277} normal block at 0x0000017B3D0B0BE0, 32 bytes long.
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{276} normal block at 0x0000017B3D0B5D70, 16 bytes long.
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{275} normal block at 0x0000017B3D0B1480, 32 bytes long.
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{274} normal block at 0x0000017B3D0B5960, 16 bytes long.
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{273} normal block at 0x0000017B3D0B5910, 16 bytes long.
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{269} normal block at 0x0000017B3D0B5BE0, 16 bytes long.
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{267} normal block at 0x0000017B3D0B5780, 16 bytes long.
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{266} normal block at 0x0000017B3D0B4E20, 40 bytes long.
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{265} normal block at 0x0000017B3D0B6040, 16 bytes long.
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{264} normal block at 0x0000017B3D0B5AA0, 16 bytes long.
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{263} normal block at 0x0000017B3D0B0A60, 32 bytes long.
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{262} normal block at 0x0000017B3D0B5A50, 16 bytes long.
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{261} normal block at 0x0000017B3D0B63D0, 992 bytes long.
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{96} normal block at 0x0000017B3D0AD240, 16 bytes long.
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{72} normal block at 0x0000017B3D0AD6F0, 16 bytes long.
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{71} normal block at 0x0000017B3D0AD6A0, 16 bytes long.
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{70} normal block at 0x0000017B3D0AD650, 16 bytes long.
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{69} normal block at 0x0000017B3D0ACF20, 16 bytes long.
 Data: <0 &#163;:&#246;           > 30 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017B3D0ADBA0, 16 bytes long.
 Data: <&#224; &#163;:&#246;           > E0 02 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017B3D0AD790, 16 bytes long.
 Data: <  &#163;:&#246;           > 10 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017B3D0AD510, 16 bytes long.
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{65} normal block at 0x0000017B3D0AD600, 16 bytes long.
 Data: < &#192;&#161;:&#246;           > 18 C0 A1 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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