Task 38607325

Name tnks2_A21_A11_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND9480_2
Workunit 31560831
Created 14 Apr 2026, 9:14:09 UTC
Sent 14 Apr 2026, 9:14:30 UTC
Report deadline 19 Apr 2026, 9:14:30 UTC
Received 14 Apr 2026, 9:19:08 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 605003
Run time 39 sec
CPU time 24 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 294.87 MB
Peak swap size 12.14 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:15:45 (10000): wrapper (7.9.26016): starting
11:15:45 (10000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A11_0.pdb
QB_A21_A11_0.xml
QB_A21_A11.inpcrd
QB_A21_A11_input.yaml
QB_A21_A11.pdb
QB_A21_A11.prmtop
QB_A21_A11_sys.xml
run.bat
run.sh
11:15:46 (10000): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:15:46 (10000): 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\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\005\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\005\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\slots\2\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\2\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\2\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 3
11:16:40 (10000): C:/Windows/system32/cmd.exe exited; CPU time 24.703125
11:16:40 (10000): app exit status: 0x16
11:16:40 (10000): 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: 2282459 bytes.
Dumping objects ->
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{3837263} normal block at 0x0000017BE5BAFCC0, 32 bytes long.
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{3837252} normal block at 0x0000017BE5BAF1E0, 32 bytes long.
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{3837241} normal block at 0x0000017BE5BAFF00, 32 bytes long.
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{3837210} normal block at 0x0000017BE3E64920, 48 bytes long.
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{3837199} normal block at 0x0000017BE3EC99C0, 140 bytes long.
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..\api\boinc_api.cpp(309) : {3837196} normal block at 0x0000017BE3E5CFA0, 8 bytes long.
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{3835676} normal block at 0x0000017BE3EC9D00, 140 bytes long.
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{293} normal block at 0x0000017BE3E65530, 16 bytes long.
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{292} normal block at 0x0000017BE3E64BC0, 48 bytes long.
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{291} normal block at 0x0000017BE3E66070, 16 bytes long.
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{290} normal block at 0x0000017BE3E60D10, 32 bytes long.
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{289} normal block at 0x0000017BE3E658F0, 16 bytes long.
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{284} normal block at 0x0000017BE3E65760, 16 bytes long.
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{283} normal block at 0x0000017BE3E65710, 16 bytes long.
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{282} normal block at 0x0000017BE3E60950, 32 bytes long.
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{281} normal block at 0x0000017BE3E657B0, 16 bytes long.
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{279} normal block at 0x0000017BE3E65F80, 16 bytes long.
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{277} normal block at 0x0000017BE3E61250, 32 bytes long.
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{276} normal block at 0x0000017BE3E654E0, 16 bytes long.
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{275} normal block at 0x0000017BE3E61490, 32 bytes long.
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{263} normal block at 0x0000017BE3E61430, 32 bytes long.
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{71} normal block at 0x0000017BE3E5D0E0, 16 bytes long.
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{70} normal block at 0x0000017BE3E5CEB0, 16 bytes long.
 Data: <P &#163;:&#246;           > 50 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017BE3E5D040, 16 bytes long.
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{68} normal block at 0x0000017BE3E5D590, 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 0x0000017BE3E5CE60, 16 bytes long.
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{66} normal block at 0x0000017BE3E5D090, 16 bytes long.
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{65} normal block at 0x0000017BE3E5D900, 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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