Task 38596876

Name JNK1_A18_A21_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND4707_0
Workunit 31552811
Created 8 Apr 2026, 7:36:13 UTC
Sent 8 Apr 2026, 7:46:40 UTC
Report deadline 13 Apr 2026, 7:46:40 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 5 sec
CPU time 17 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 296.43 MB
Peak swap size 6.13 GB
Peak disk usage 3.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:48:16 (24536): wrapper (7.9.26016): starting
09:48:16 (24536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
run.bat
run.sh
09:48:17 (24536): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:48:17 (24536): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\10\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\10\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\10\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
09:48:48 (24536): C:/Windows/system32/cmd.exe exited; CPU time 17.406250
09:48:48 (24536): app exit status: 0x16
09:48:48 (24536): 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: 920022 bytes.
Dumping objects ->
{3836872} normal block at 0x00000299532A6A30, 48 bytes long.
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{3836861} normal block at 0x00000299532A68E0, 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 0x00000299532A6C60, 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 0x00000299532A7050, 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 0x00000299532A6DB0, 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 0x0000029954D1C750, 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 0x00000299532DAE10, 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 0x0000029953277F70, 8 bytes long.
 Data: <  %S    > 00 00 25 53 99 02 00 00 
{3835487} normal block at 0x00000299532DA790, 141 bytes long.
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{3833957} normal block at 0x00000299532786A0, 8 bytes long.
 Data: <` &#206;T    > 60 13 CE 54 99 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002995327E420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029953266380, 80 bytes long.
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{294} normal block at 0x00000299532835A0, 16 bytes long.
 Data: <(C(S            > 28 43 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029953283190, 16 bytes long.
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{292} normal block at 0x000002995327D140, 32 bytes long.
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{291} normal block at 0x0000029953283140, 16 bytes long.
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{290} normal block at 0x00000299532830F0, 16 bytes long.
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{289} normal block at 0x00000299532830A0, 16 bytes long.
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{288} normal block at 0x0000029953283460, 16 bytes long.
 Data: <`B(S            > 60 42 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002995327ED40, 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 0x0000029953283000, 16 bytes long.
 Data: <8&#195;&S            > 38 C3 26 53 99 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002995327D3E0, 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 0x0000029953283B40, 16 bytes long.
 Data: < &#195;&S            > 10 C3 26 53 99 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000299532837D0, 16 bytes long.
 Data: <&#232;&#194;&S            > E8 C2 26 53 99 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029953283780, 16 bytes long.
 Data: <&#192;&#194;&S            > C0 C2 26 53 99 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029953283A50, 16 bytes long.
 Data: < &#194;&S            > 98 C2 26 53 99 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000299532838C0, 16 bytes long.
 Data: <p&#194;&S            > 70 C2 26 53 99 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000299532836E0, 16 bytes long.
 Data: <H&#194;&S            > 48 C2 26 53 99 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002995327CD20, 32 bytes long.
 Data: <CUDA_DEVICE=10 U> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 30 00 55 
{276} normal block at 0x0000029953282FB0, 16 bytes long.
 Data: < &#194;&S            > 20 C2 26 53 99 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002995326C220, 320 bytes long.
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{274} normal block at 0x0000029953283500, 16 bytes long.
 Data: <@B(S            > 40 42 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000299532833C0, 16 bytes long.
 Data: < B(S            > 18 42 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002995327CCC0, 32 bytes long.
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{271} normal block at 0x0000029953283320, 16 bytes long.
 Data: <&#240;A(S            > F0 41 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002995327CC60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000029953283690, 16 bytes long.
 Data: <8A(S            > 38 41 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029953283640, 16 bytes long.
 Data: < A(S            > 10 41 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029953282E70, 16 bytes long.
 Data: <&#232;@(S            > E8 40 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029953282E20, 16 bytes long.
 Data: <&#192;@(S            > C0 40 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029953282DD0, 16 bytes long.
 Data: < @(S            > 98 40 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029953283050, 16 bytes long.
 Data: <p@(S            > 70 40 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000299532835F0, 16 bytes long.
 Data: <`&#236;'S            > 60 EC 27 53 99 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002995327EC60, 40 bytes long.
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{260} normal block at 0x0000029953283410, 16 bytes long.
 Data: <P@(S            > 50 40 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029953283280, 16 bytes long.
 Data: <(@(S            > 28 40 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002995327CBA0, 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 0x0000029953282CE0, 16 bytes long.
 Data: < @(S            > 00 40 28 53 99 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029953284000, 992 bytes long.
 Data: <&#224;,(S    &#160;&#203;'S    > E0 2C 28 53 99 02 00 00 A0 CB 27 53 99 02 00 00 
{92} normal block at 0x000002995327CB40, 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 0x0000029953278650, 16 bytes long.
 Data: < &#235;'S            > 80 EB 27 53 99 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002995327EB80, 40 bytes long.
 Data: <P&#134;'S    @&#203;'S    > 50 86 27 53 99 02 00 00 40 CB 27 53 99 02 00 00 
{69} normal block at 0x00000299532785B0, 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 0x0000029953277E30, 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 0x0000029953277FC0, 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 0x0000029953277F20, 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 0x00000299532781F0, 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 0x0000029953277E80, 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 0x0000029953278510, 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 0x0000029953278560, 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 0x00000299532780B0, 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 0x00000299532786F0, 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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