Task 38597926

Name BACE_A26_A20_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND7635_2
Workunit 31552745
Created 8 Apr 2026, 8:27:45 UTC
Sent 8 Apr 2026, 8:42:06 UTC
Report deadline 13 Apr 2026, 8:42:06 UTC
Received 8 Apr 2026, 9:08:54 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643393
Run time 3 min 33 sec
CPU time 14 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 310.06 MB
Peak swap size 3.15 GB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann <sporadic_ac> nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:47:56 (7080): wrapper (7.9.26016): starting
10:47:56 (7080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
run.bat
run.sh
10:47:59 (7080): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:47:59 (7080): 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:\ProgramData\BOINC\slots\21\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:\ProgramData\BOINC\slots\21\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:\ProgramData\BOINC\slots\21\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\21\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:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\21\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:\ProgramData\BOINC\slots\21\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 10
10:48:54 (7080): C:/Windows/system32/cmd.exe exited; CPU time 23.843750
10:48:54 (7080): app exit status: 0x16
10:48:54 (7080): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 734292 bytes.
Dumping objects ->
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{3836852} normal block at 0x000002292EEC5890, 48 bytes long.
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{3836841} normal block at 0x000002292EEC5190, 48 bytes long.
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{3836830} normal block at 0x000002292EEC5580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836819} normal block at 0x000002292EEC52E0, 48 bytes long.
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{3836788} normal block at 0x000002292EDD9730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836777} normal block at 0x000002292EDDAAE0, 141 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) : {3836773} normal block at 0x000002292D245920, 8 bytes long.
 Data: <  !-)   > 00 00 21 2D 29 02 00 00 
{3835482} normal block at 0x000002292EDDAD50, 141 bytes long.
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{3833955} normal block at 0x000002292D245830, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002292D24F110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002292D249EA0, 80 bytes long.
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{293} normal block at 0x000002292D24F920, 16 bytes long.
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{292} normal block at 0x000002292D2502D0, 16 bytes long.
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{291} normal block at 0x000002292D2489A0, 32 bytes long.
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{290} normal block at 0x000002292D250730, 16 bytes long.
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{289} normal block at 0x000002292D250280, 16 bytes long.
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{288} normal block at 0x000002292D24FF10, 16 bytes long.
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{287} normal block at 0x000002292D250190, 16 bytes long.
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{286} normal block at 0x000002292D24AA90, 48 bytes long.
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{285} normal block at 0x000002292D24FBF0, 16 bytes long.
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{284} normal block at 0x000002292D2492A0, 32 bytes long.
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{283} normal block at 0x000002292D250230, 16 bytes long.
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{281} normal block at 0x000002292D24FD80, 16 bytes long.
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{280} normal block at 0x000002292D24FBA0, 16 bytes long.
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{279} normal block at 0x000002292D24FB50, 16 bytes long.
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{278} normal block at 0x000002292D24FB00, 16 bytes long.
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{277} normal block at 0x000002292D250550, 16 bytes long.
 Data: <H $-)           > 48 9D 24 2D 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002292D2491E0, 32 bytes long.
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{275} normal block at 0x000002292D24FEC0, 16 bytes long.
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{274} normal block at 0x000002292D249D20, 320 bytes long.
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{273} normal block at 0x000002292D24FA60, 16 bytes long.
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{272} normal block at 0x000002292D24FD30, 16 bytes long.
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{271} normal block at 0x000002292D248FA0, 32 bytes long.
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{270} normal block at 0x000002292D250000, 16 bytes long.
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{269} normal block at 0x000002292D248940, 32 bytes long.
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{268} normal block at 0x000002292D24F8D0, 16 bytes long.
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{267} normal block at 0x000002292D250460, 16 bytes long.
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{266} normal block at 0x000002292D24F880, 16 bytes long.
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{265} normal block at 0x000002292D24FA10, 16 bytes long.
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{264} normal block at 0x000002292D24FFB0, 16 bytes long.
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{263} normal block at 0x000002292D250370, 16 bytes long.
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{261} normal block at 0x000002292D2501E0, 16 bytes long.
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{260} normal block at 0x000002292D24A860, 40 bytes long.
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{259} normal block at 0x000002292D24F7E0, 16 bytes long.
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{258} normal block at 0x000002292D24FC40, 16 bytes long.
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{257} normal block at 0x000002292D248760, 32 bytes long.
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{256} normal block at 0x000002292D24F830, 16 bytes long.
 Data: <P	%-)           > 50 09 25 2D 29 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002292D250950, 992 bytes long.
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{91} normal block at 0x000002292D248BE0, 32 bytes long.
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{90} normal block at 0x000002292D246460, 16 bytes long.
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{89} normal block at 0x000002292D24A550, 40 bytes long.
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{68} normal block at 0x000002292D245D30, 16 bytes long.
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{67} normal block at 0x000002292D246140, 16 bytes long.
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{66} normal block at 0x000002292D245B00, 16 bytes long.
 Data: <&#248;W&#175;W&#246;           > F8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002292D246370, 16 bytes long.
 Data: <&#216;W&#175;W&#246;           > D8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002292D245CE0, 16 bytes long.
 Data: <P &#175;W&#246;           > 50 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002292D245E20, 16 bytes long.
 Data: <0 &#175;W&#246;           > 30 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002292D245C90, 16 bytes long.
 Data: <&#224; &#175;W&#246;           > E0 02 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002292D245790, 16 bytes long.
 Data: <  &#175;W&#246;           > 10 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002292D245EC0, 16 bytes long.
 Data: <p &#175;W&#246;           > 70 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002292D246410, 16 bytes long.
 Data: < &#192;&#173;W&#246;           > 18 C0 AD 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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