Task 38607306

Name CDK2_A08_A10_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND2431_2
Workunit 31560767
Created 14 Apr 2026, 9:10:19 UTC
Sent 14 Apr 2026, 9:10:56 UTC
Report deadline 19 Apr 2026, 9:10:56 UTC
Received 14 Apr 2026, 9:15:26 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 605003
Run time 50 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 227.62 MB
Peak swap size 12.07 GB
Peak disk usage 1.42 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>
11:12:59 (59524): wrapper (7.9.26016): starting
11:12:59 (59524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
11:13:01 (59524): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:13:01 (59524): 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: 4
11:13:40 (59524): C:/Windows/system32/cmd.exe exited; CPU time 14.515625
11:13:40 (59524): app exit status: 0x16
11:13:40 (59524): 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: 1642659 bytes.
Dumping objects ->
{3837285} normal block at 0x000001EB18B34E90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837274} normal block at 0x000001EB1A905E20, 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 0x000001EB1A905280, 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 0x000001EB1A905FA0, 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 0x000001EB1A905520, 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 0x000001EB18B34870, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837199} normal block at 0x000001EB18B99C70, 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 0x000001EB18B2D600, 8 bytes long.
 Data: <    &#235;   > 00 00 00 19 EB 01 00 00 
{3835676} normal block at 0x000001EB18B9A220, 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 0x000001EB18B2D510, 8 bytes long.
 Data: <&#160;&#215;&#177; &#235;   > A0 D7 B1 18 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001EB18B21590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EB18B22070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001EB18B35A00, 16 bytes long.
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{298} normal block at 0x000001EB18B355F0, 16 bytes long.
 Data: <&#208;f&#179; &#235;           > D0 66 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EB18B30EE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001EB18B35EB0, 16 bytes long.
 Data: <&#168;f&#179; &#235;           > A8 66 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EB18B355A0, 16 bytes long.
 Data: < f&#179; &#235;           > 80 66 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EB18B359B0, 16 bytes long.
 Data: <Xf&#179; &#235;           > 58 66 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EB18B35690, 16 bytes long.
 Data: <0f&#179; &#235;           > 30 66 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EB18B34DB0, 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 0x000001EB18B35960, 16 bytes long.
 Data: <&#216; &#178; &#235;           > D8 07 B2 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EB18B314E0, 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 0x000001EB18B35640, 16 bytes long.
 Data: <&#176; &#178; &#235;           > B0 07 B2 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EB18B35E60, 16 bytes long.
 Data: <  &#178; &#235;           > 88 07 B2 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EB18B35B40, 16 bytes long.
 Data: <` &#178; &#235;           > 60 07 B2 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EB18B36270, 16 bytes long.
 Data: <8 &#178; &#235;           > 38 07 B2 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EB18B35550, 16 bytes long.
 Data: <  &#178; &#235;           > 10 07 B2 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EB18B357D0, 16 bytes long.
 Data: <&#232; &#178; &#235;           > E8 06 B2 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EB18B30E20, 32 bytes long.
 Data: <CUDA_DEVICE=4 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 34 00 50 55 
{281} normal block at 0x000001EB18B36220, 16 bytes long.
 Data: <&#192; &#178; &#235;           > C0 06 B2 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EB18B206C0, 320 bytes long.
 Data: < b&#179; &#235;     &#179; &#235;   > 20 62 B3 18 EB 01 00 00 20 0E B3 18 EB 01 00 00 
{279} normal block at 0x000001EB18B36360, 16 bytes long.
 Data: < f&#179; &#235;           > 10 66 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EB18B36310, 16 bytes long.
 Data: <&#232;e&#179; &#235;           > E8 65 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EB18B31420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001EB18B35730, 16 bytes long.
 Data: <&#192;e&#179; &#235;           > C0 65 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EB18B30940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001EB18B35910, 16 bytes long.
 Data: < e&#179; &#235;           > 08 65 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB18B356E0, 16 bytes long.
 Data: <&#224;d&#179; &#235;           > E0 64 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EB18B360E0, 16 bytes long.
 Data: <&#184;d&#179; &#235;           > B8 64 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB18B35460, 16 bytes long.
 Data: < d&#179; &#235;           > 90 64 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EB18B35820, 16 bytes long.
 Data: <hd&#179; &#235;           > 68 64 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EB18B36040, 16 bytes long.
 Data: <@d&#179; &#235;           > 40 64 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EB18B35FA0, 16 bytes long.
 Data: < K&#179; &#235;           > 10 4B B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB18B34B10, 40 bytes long.
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{265} normal block at 0x000001EB18B35E10, 16 bytes long.
 Data: < d&#179; &#235;           > 20 64 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EB18B35780, 16 bytes long.
 Data: <&#248;c&#179; &#235;           > F8 63 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EB18B310C0, 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 0x000001EB18B35500, 16 bytes long.
 Data: <&#208;c&#179; &#235;           > D0 63 B3 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EB18B363D0, 992 bytes long.
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{97} normal block at 0x000001EB18B309A0, 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 0x000001EB18B2D4C0, 16 bytes long.
 Data: < &#229;&#177; &#235;           > 90 E5 B1 18 EB 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001EB18B1E590, 40 bytes long.
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{74} normal block at 0x000001EB18B2D920, 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 0x000001EB18B2D3D0, 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 0x000001EB18B2D830, 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 0x000001EB18B2D880, 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 0x000001EB18B2DE70, 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 0x000001EB18B2D330, 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 0x000001EB18B2D2E0, 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 0x000001EB18B2DD30, 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 0x000001EB18B2D240, 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 0x000001EB18B2D5B0, 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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