Task 38607291

Name CDK2_A10_A01_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND2111_2
Workunit 31560784
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 33 sec
CPU time 10 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 232.06 MB
Peak swap size 12.07 GB
Peak disk usage 1.52 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>
11:08:54 (62412): wrapper (7.9.26016): starting
11:08:54 (62412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
11:08:56 (62412): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:08:56 (62412): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\slots\6\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\6\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\6\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 5
11:09:42 (62412): C:/Windows/system32/cmd.exe exited; CPU time 19.687500
11:09:42 (62412): app exit status: 0x16
11:09:42 (62412): 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: 1975845 bytes.
Dumping objects ->
{3837285} normal block at 0x000001B7BC974AA0, 48 bytes long.
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{3837274} normal block at 0x000001B7BE6E6A30, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837263} normal block at 0x000001B7BE6E6BB0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3837252} normal block at 0x000001B7BE6E6AF0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837241} normal block at 0x000001B7BE6E6B50, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837210} normal block at 0x000001B7BC974950, 48 bytes long.
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{3837199} normal block at 0x000001B7BC9D9FB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3837196} normal block at 0x000001B7BC96D790, 8 bytes long.
 Data: <  &#145;&#188;&#183;   > 00 00 91 BC B7 01 00 00 
{3835676} normal block at 0x000001B7BC9D9860, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001B7BC96D0B0, 8 bytes long.
 Data: <&#160;&#215;&#149;&#188;&#183;   > A0 D7 95 BC B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B7BC960F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B7BC962340, 80 bytes long.
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{299} normal block at 0x000001B7BC975C80, 16 bytes long.
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{298} normal block at 0x000001B7BC975A50, 16 bytes long.
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{297} normal block at 0x000001B7BC9716C0, 32 bytes long.
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{296} normal block at 0x000001B7BC975A00, 16 bytes long.
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{295} normal block at 0x000001B7BC975690, 16 bytes long.
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{294} normal block at 0x000001B7BC976090, 16 bytes long.
 Data: <Xf&#151;&#188;&#183;           > 58 66 97 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B7BC975E60, 16 bytes long.
 Data: <0f&#151;&#188;&#183;           > 30 66 97 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7BC974870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001B7BC976040, 16 bytes long.
 Data: <&#216; &#150;&#188;&#183;           > D8 07 96 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7BC970D00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001B7BC975CD0, 16 bytes long.
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{287} normal block at 0x000001B7BC9755A0, 16 bytes long.
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{286} normal block at 0x000001B7BC9759B0, 16 bytes long.
 Data: <` &#150;&#188;&#183;           > 60 07 96 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B7BC9761D0, 16 bytes long.
 Data: <8 &#150;&#188;&#183;           > 38 07 96 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B7BC975C30, 16 bytes long.
 Data: <  &#150;&#188;&#183;           > 10 07 96 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B7BC975550, 16 bytes long.
 Data: <&#232; &#150;&#188;&#183;           > E8 06 96 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7BC970CA0, 32 bytes long.
 Data: <CUDA_DEVICE=5 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 35 00 50 55 
{281} normal block at 0x000001B7BC975F50, 16 bytes long.
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{280} normal block at 0x000001B7BC9606C0, 320 bytes long.
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{279} normal block at 0x000001B7BC975D20, 16 bytes long.
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{278} normal block at 0x000001B7BC975500, 16 bytes long.
 Data: <&#232;e&#151;&#188;&#183;           > E8 65 97 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7BC970BE0, 32 bytes long.
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{276} normal block at 0x000001B7BC9754B0, 16 bytes long.
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{275} normal block at 0x000001B7BC970C40, 32 bytes long.
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{274} normal block at 0x000001B7BC9758C0, 16 bytes long.
 Data: < e&#151;&#188;&#183;           > 08 65 97 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B7BC975780, 16 bytes long.
 Data: <&#224;d&#151;&#188;&#183;           > E0 64 97 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B7BC975AF0, 16 bytes long.
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{271} normal block at 0x000001B7BC975730, 16 bytes long.
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{270} normal block at 0x000001B7BC976270, 16 bytes long.
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{269} normal block at 0x000001B7BC976220, 16 bytes long.
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{267} normal block at 0x000001B7BC975870, 16 bytes long.
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{266} normal block at 0x000001B7BC974A30, 40 bytes long.
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{265} normal block at 0x000001B7BC975640, 16 bytes long.
 Data: < d&#151;&#188;&#183;           > 20 64 97 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7BC975460, 16 bytes long.
 Data: <&#248;c&#151;&#188;&#183;           > F8 63 97 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B7BC9717E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001B7BC975FF0, 16 bytes long.
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{261} normal block at 0x000001B7BC9763D0, 992 bytes long.
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{97} normal block at 0x000001B7BC971060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001B7BC96D740, 16 bytes long.
 Data: <&#176;&#193;&#149;&#188;&#183;           > B0 C1 95 BC B7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B7BC95C1B0, 40 bytes long.
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{74} normal block at 0x000001B7BC96D8D0, 16 bytes long.
 Data: < &#234;&#166;:&#246;           > 80 EA A6 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B7BC96DD30, 16 bytes long.
 Data: <@&#233;&#166;:&#246;           > 40 E9 A6 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B7BC96D6A0, 16 bytes long.
 Data: <&#248;W&#163;:&#246;           > F8 57 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B7BC96DCE0, 16 bytes long.
 Data: <&#216;W&#163;:&#246;           > D8 57 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B7BC96DC40, 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 0x000001B7BC96D060, 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 0x000001B7BC96D380, 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 0x000001B7BC96D4C0, 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 0x000001B7BC96DBF0, 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 0x000001B7BC96CFC0, 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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