Task 38607294

Name CDK2_A15_A01_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND0816_1
Workunit 31560825
Created 14 Apr 2026, 9:07:14 UTC
Sent 14 Apr 2026, 9:07:27 UTC
Report deadline 19 Apr 2026, 9:07:27 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 36 sec
CPU time 14 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 406.75 MB
Peak swap size 12.25 GB
Peak disk usage 1.44 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>
11:08:41 (35864): wrapper (7.9.26016): starting
11:08:41 (35864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
11:08:43 (35864): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:08:43 (35864): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\slots\5\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\5\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\5\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 4
11:09:36 (35864): C:/Windows/system32/cmd.exe exited; CPU time 23.468750
11:09:36 (35864): app exit status: 0x16
11:09:36 (35864): 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: 2287879 bytes.
Dumping objects ->
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{3837263} normal block at 0x000002820EA35EE0, 32 bytes long.
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{3837252} normal block at 0x000002820EA35C40, 32 bytes long.
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{3837199} normal block at 0x000002820CC1A080, 140 bytes long.
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{292} normal block at 0x000002820CBB4DB0, 48 bytes long.
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{291} normal block at 0x000002820CBB5F50, 16 bytes long.
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{290} normal block at 0x000002820CBB1360, 32 bytes long.
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{289} normal block at 0x000002820CBB5C30, 16 bytes long.
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{285} normal block at 0x000002820CBB5A50, 16 bytes long.
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{284} normal block at 0x000002820CBB54B0, 16 bytes long.
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{283} normal block at 0x000002820CBB5B90, 16 bytes long.
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{282} normal block at 0x000002820CBB0E20, 32 bytes long.
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{281} normal block at 0x000002820CBB6180, 16 bytes long.
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{278} normal block at 0x000002820CBB55A0, 16 bytes long.
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{276} normal block at 0x000002820CBB6220, 16 bytes long.
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{274} normal block at 0x000002820CBB6130, 16 bytes long.
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{264} normal block at 0x000002820CBB5AA0, 16 bytes long.
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{97} normal block at 0x000002820CBB0D60, 32 bytes long.
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{71} normal block at 0x000002820CBAD150, 16 bytes long.
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{70} normal block at 0x000002820CBAD330, 16 bytes long.
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{69} normal block at 0x000002820CBADE70, 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 0x000002820CBADD80, 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 0x000002820CBAD100, 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 0x000002820CBADAB0, 16 bytes long.
 Data: <p &#163;:&#246;           > 70 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002820CBAD6A0, 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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