Task 38605099

Name tnks2_A07_A03_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND9619_0
Workunit 31559072
Created 13 Apr 2026, 11:59:22 UTC
Sent 13 Apr 2026, 11:59:28 UTC
Report deadline 18 Apr 2026, 11:59:28 UTC
Received 13 Apr 2026, 12:05:37 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 605003
Run time 2 min 19 sec
CPU time 3 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 322.53 MB
Peak swap size 12.17 GB
Peak disk usage 2.74 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:00:53 (58528): wrapper (7.9.26016): starting
14:01:00 (58528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A03_0.pdb
QB_A07_A03_0.xml
QB_A07_A03.inpcrd
QB_A07_A03_input.yaml
QB_A07_A03.pdb
QB_A07_A03.prmtop
QB_A07_A03_sys.xml
run.bat
run.sh
14:01:23 (58528): Library/usr/bin/tar.exe exited; CPU time 0.078125
14:01:27 (58528): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\slots\4\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\4\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\4\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 1
14:02:51 (58528): C:/Windows/system32/cmd.exe exited; CPU time 3.718750
14:02:51 (58528): app exit status: 0x16
14:02:51 (58528): 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: 2426997 bytes.
Dumping objects ->
{3837286} normal block at 0x0000020255094E50, 48 bytes long.
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{3837275} normal block at 0x0000020256F95AD0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837264} normal block at 0x0000020256F95710, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3837253} normal block at 0x0000020256F95890, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837242} normal block at 0x0000020256F95950, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837211} normal block at 0x0000020255094DE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837200} normal block at 0x00000202550FA040, 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 0x000002025508D6B0, 8 bytes long.
 Data: <  bU    > 00 00 62 55 02 02 00 00 
{3835676} normal block at 0x00000202550F9820, 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 0x000002025508D250, 8 bytes long.
 Data: <&#160;&#215; U    > A0 D7 07 55 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000202550811A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020255082550, 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 0x0000020255095BF0, 16 bytes long.
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{298} normal block at 0x0000020255095B50, 16 bytes long.
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{297} normal block at 0x0000020255091260, 32 bytes long.
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{296} normal block at 0x0000020255095AB0, 16 bytes long.
 Data: <hf	U            > 68 66 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000202550959C0, 16 bytes long.
 Data: <@f	U            > 40 66 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020255095970, 16 bytes long.
 Data: < f	U            > 18 66 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020255095BA0, 16 bytes long.
 Data: <&#240;e	U            > F0 65 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000202550949F0, 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 0x0000020255096320, 16 bytes long.
 Data: < &#238; U            > 88 EE 07 55 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020255091380, 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 0x0000020255095920, 16 bytes long.
 Data: <`&#238; U            > 60 EE 07 55 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000202550962D0, 16 bytes long.
 Data: <8&#238; U            > 38 EE 07 55 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000202550960A0, 16 bytes long.
 Data: < &#238; U            > 10 EE 07 55 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020255095650, 16 bytes long.
 Data: <&#232;&#237; U            > E8 ED 07 55 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020255095600, 16 bytes long.
 Data: <&#192;&#237; U            > C0 ED 07 55 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000202550958D0, 16 bytes long.
 Data: < &#237; U            > 98 ED 07 55 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020255091200, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{281} normal block at 0x0000020255096190, 16 bytes long.
 Data: <p&#237; U            > 70 ED 07 55 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002025507ED70, 320 bytes long.
 Data: < a	U      	U    > 90 61 09 55 02 02 00 00 00 12 09 55 02 02 00 00 
{279} normal block at 0x0000020255095B00, 16 bytes long.
 Data: <&#208;e	U            > D0 65 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020255095E70, 16 bytes long.
 Data: <&#168;e	U            > A8 65 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020255091560, 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 0x0000020255095E20, 16 bytes long.
 Data: < e	U            > 80 65 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000202550911A0, 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 0x0000020255096280, 16 bytes long.
 Data: <&#200;d	U            > C8 64 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020255095D30, 16 bytes long.
 Data: <&#160;d	U            > A0 64 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020255095A60, 16 bytes long.
 Data: <xd	U            > 78 64 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020255095FB0, 16 bytes long.
 Data: <Pd	U            > 50 64 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000202550955B0, 16 bytes long.
 Data: <(d	U            > 28 64 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202550961E0, 16 bytes long.
 Data: < d	U            > 00 64 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020255095DD0, 16 bytes long.
 Data: <@K	U            > 40 4B 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020255094B40, 40 bytes long.
 Data: <&#208;]	U    &#224;M	U    > D0 5D 09 55 02 02 00 00 E0 4D 09 55 02 02 00 00 
{265} normal block at 0x0000020255096050, 16 bytes long.
 Data: <&#224;c	U            > E0 63 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000202550957E0, 16 bytes long.
 Data: <&#184;c	U            > B8 63 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020255090C60, 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 0x0000020255095D80, 16 bytes long.
 Data: < c	U            > 90 63 09 55 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020255096390, 992 bytes long.
 Data: < ]	U    ` 	U    > 80 5D 09 55 02 02 00 00 60 0C 09 55 02 02 00 00 
{97} normal block at 0x0000020255090F60, 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 0x000002025508D2F0, 16 bytes long.
 Data: <@&#193; U            > 40 C1 07 55 02 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002025507C140, 40 bytes long.
 Data: <&#240;&#210; U    ` 	U    > F0 D2 08 55 02 02 00 00 60 0F 09 55 02 02 00 00 
{74} normal block at 0x000002025508D390, 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 0x000002025508D5C0, 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 0x000002025508DA20, 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 0x000002025508D840, 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 0x000002025508D1B0, 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 0x000002025508DE30, 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 0x000002025508DC00, 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 0x000002025508DDE0, 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 0x000002025508D7F0, 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 0x000002025508DB60, 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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