Task 38596810

Name BACE_A26_A20_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND7635_0
Workunit 31552745
Created 8 Apr 2026, 7:35:07 UTC
Sent 8 Apr 2026, 7:45:29 UTC
Report deadline 13 Apr 2026, 7:45:29 UTC
Received 8 Apr 2026, 7:57:42 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 505468
Run time 1 min 20 sec
CPU time 4 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 44,611.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 223.23 MB
Peak swap size 6.06 GB
Peak disk usage 1.42 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>
09:46:57 (34152): wrapper (7.9.26016): starting
09:46:57 (34152): 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
09:46:59 (34152): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:46:59 (34152): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\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:\ProgramData\BOINC\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:\ProgramData\BOINC\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: 6
09:47:36 (34152): C:/Windows/system32/cmd.exe exited; CPU time 14.937500
09:47:36 (34152): app exit status: 0x16
09:47:36 (34152): 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: 963707 bytes.
Dumping objects ->
{3836872} normal block at 0x0000021A71218010, 48 bytes long.
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{3836861} normal block at 0x0000021A712177C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836850} normal block at 0x0000021A71218160, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836839} normal block at 0x0000021A71217670, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836828} normal block at 0x0000021A71217360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836797} normal block at 0x0000021A72EB5F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836786} normal block at 0x0000021A7124C350, 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) : {3836783} normal block at 0x0000021A711E8BE0, 8 bytes long.
 Data: <   q    > 00 00 19 71 1A 02 00 00 
{3835487} normal block at 0x0000021A7124BDA0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021A711E8B90, 8 bytes long.
 Data: <`&#201; q    > 60 C9 1D 71 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021A711EF0E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021A711DBC90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021A711F49D0, 16 bytes long.
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{293} normal block at 0x0000021A711F3F80, 16 bytes long.
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{292} normal block at 0x0000021A711ED8E0, 32 bytes long.
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{291} normal block at 0x0000021A711F3E40, 16 bytes long.
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{290} normal block at 0x0000021A711F4700, 16 bytes long.
 Data: <&#176;P q            > B0 50 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021A711F4C50, 16 bytes long.
 Data: < P q            > 88 50 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021A711F4D40, 16 bytes long.
 Data: <`P q            > 60 50 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021A711EF8A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021A711F46B0, 16 bytes long.
 Data: <x&#209; q            > 78 D1 1D 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021A711EDFA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021A711F4C00, 16 bytes long.
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{282} normal block at 0x0000021A711F42A0, 16 bytes long.
 Data: <(&#209; q            > 28 D1 1D 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021A711F4980, 16 bytes long.
 Data: < &#209; q            > 00 D1 1D 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021A711F4570, 16 bytes long.
 Data: <&#216;&#208; q            > D8 D0 1D 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021A711F4D90, 16 bytes long.
 Data: <&#176;&#208; q            > B0 D0 1D 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021A711F4BB0, 16 bytes long.
 Data: < &#208; q            > 88 D0 1D 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021A711EE180, 32 bytes long.
 Data: <CUDA_DEVICE=6 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 36 00 50 55 
{276} normal block at 0x0000021A711F3EE0, 16 bytes long.
 Data: <`&#208; q            > 60 D0 1D 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021A711DD060, 320 bytes long.
 Data: <&#224;> q     &#225; q    > E0 3E 1F 71 1A 02 00 00 80 E1 1E 71 1A 02 00 00 
{274} normal block at 0x0000021A711F4930, 16 bytes long.
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{273} normal block at 0x0000021A711F4020, 16 bytes long.
 Data: < P q            > 18 50 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021A711EDE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021A711F4520, 16 bytes long.
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{270} normal block at 0x0000021A711EE600, 32 bytes long.
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{269} normal block at 0x0000021A711F4660, 16 bytes long.
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{268} normal block at 0x0000021A711F4340, 16 bytes long.
 Data: < O q            > 10 4F 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021A711F44D0, 16 bytes long.
 Data: <&#232;N q            > E8 4E 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021A711F4610, 16 bytes long.
 Data: <&#192;N q            > C0 4E 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021A711F48E0, 16 bytes long.
 Data: < N q            > 98 4E 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021A711F41B0, 16 bytes long.
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{262} normal block at 0x0000021A711F3E90, 16 bytes long.
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{261} normal block at 0x0000021A711EFE50, 40 bytes long.
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{260} normal block at 0x0000021A711F3F30, 16 bytes long.
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{259} normal block at 0x0000021A711F4890, 16 bytes long.
 Data: <(N q            > 28 4E 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021A711EDD60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021A711F4110, 16 bytes long.
 Data: < N q            > 00 4E 1F 71 1A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021A711F4E00, 992 bytes long.
 Data: < A q    `&#221; q    > 10 41 1F 71 1A 02 00 00 60 DD 1E 71 1A 02 00 00 
{92} normal block at 0x0000021A711EE5A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021A711E8EB0, 16 bytes long.
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{90} normal block at 0x0000021A711EFDE0, 40 bytes long.
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{69} normal block at 0x0000021A711E8AF0, 16 bytes long.
 Data: < &#234;DN&#247;           > 80 EA 44 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021A711E9400, 16 bytes long.
 Data: <@&#233;DN&#247;           > 40 E9 44 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021A711E8A50, 16 bytes long.
 Data: <&#248;WAN&#247;           > F8 57 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021A711E9360, 16 bytes long.
 Data: <&#216;WAN&#247;           > D8 57 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021A711E8AA0, 16 bytes long.
 Data: <P AN&#247;           > 50 04 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021A711E91D0, 16 bytes long.
 Data: <0 AN&#247;           > 30 04 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021A711E92C0, 16 bytes long.
 Data: <&#224; AN&#247;           > E0 02 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021A711E8CD0, 16 bytes long.
 Data: <  AN&#247;           > 10 04 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021A711E90E0, 16 bytes long.
 Data: <p AN&#247;           > 70 04 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021A711E9310, 16 bytes long.
 Data: < &#192;?N&#247;           > 18 C0 3F 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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