Task 38605136

Name tnks2_A12_A06_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND2607_0
Workunit 31559109
Created 13 Apr 2026, 12:00:38 UTC
Sent 13 Apr 2026, 12:00:53 UTC
Report deadline 18 Apr 2026, 12:00:53 UTC
Received 13 Apr 2026, 12:06:17 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651976
Run time 2 min 18 sec
CPU time 11 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 315.18 MB
Peak swap size 12.16 GB
Peak disk usage 1.42 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>
14:02:10 (59504): wrapper (7.9.26016): starting
14:02:14 (59504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A06_0.pdb
QB_A12_A06_0.xml
QB_A12_A06.inpcrd
QB_A12_A06_input.yaml
QB_A12_A06.pdb
QB_A12_A06.prmtop
QB_A12_A06_sys.xml
run.bat
run.sh
14:02:23 (59504): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:02:23 (59504): 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\004\slots\5\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\004\slots\5\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\004\slots\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\5\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\004\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\004\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\004\slots\5\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\004\slots\5\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\5\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 3
14:04:12 (59504): C:/Windows/system32/cmd.exe exited; CPU time 11.359375
14:04:12 (59504): app exit status: 0x16
14:04:12 (59504): 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: 2780009 bytes.
Dumping objects ->
{3837284} normal block at 0x00000201029F48E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837273} normal block at 0x0000020104721AA0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837262} normal block at 0x0000020104721380, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3837251} normal block at 0x0000020104721920, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837240} normal block at 0x0000020104721E00, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837209} normal block at 0x00000201029F4870, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837198} normal block at 0x0000020102A5A150, 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) : {3837194} normal block at 0x00000201029ECF20, 8 bytes long.
 Data: <  &#150;     > 00 00 96 02 01 02 00 00 
{3835676} normal block at 0x0000020102A5A080, 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 0x00000201029EDB00, 8 bytes long.
 Data: <p7s     > 70 37 73 04 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000201029E0E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000201029E2190, 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 0x00000201029F5E60, 16 bytes long.
 Data: <&#248;f&#159;             > F8 66 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000201029F58C0, 16 bytes long.
 Data: <&#208;f&#159;             > D0 66 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000201029F0B80, 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 0x00000201029F5B40, 16 bytes long.
 Data: <&#168;f&#159;             > A8 66 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000201029F5A00, 16 bytes long.
 Data: < f&#159;             > 80 66 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000201029F6090, 16 bytes long.
 Data: <Xf&#159;             > 58 66 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000201029F6040, 16 bytes long.
 Data: <0f&#159;             > 30 66 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000201029F4800, 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 0x00000201029F59B0, 16 bytes long.
 Data: <&#216; &#158;             > D8 07 9E 02 01 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000201029F16C0, 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 0x00000201029F5DC0, 16 bytes long.
 Data: <&#176; &#158;             > B0 07 9E 02 01 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000201029F5FF0, 16 bytes long.
 Data: <  &#158;             > 88 07 9E 02 01 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000201029F5D20, 16 bytes long.
 Data: <` &#158;             > 60 07 9E 02 01 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000201029F56E0, 16 bytes long.
 Data: <8 &#158;             > 38 07 9E 02 01 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000201029F5FA0, 16 bytes long.
 Data: <  &#158;             > 10 07 9E 02 01 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000201029F5640, 16 bytes long.
 Data: <&#232; &#158;             > E8 06 9E 02 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000201029F1660, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{281} normal block at 0x00000201029F5BE0, 16 bytes long.
 Data: <&#192; &#158;             > C0 06 9E 02 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000201029E06C0, 320 bytes long.
 Data: <&#224;[&#159;     ` &#159;     > E0 5B 9F 02 01 02 00 00 60 16 9F 02 01 02 00 00 
{279} normal block at 0x00000201029F5960, 16 bytes long.
 Data: < f&#159;             > 10 66 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000201029F5780, 16 bytes long.
 Data: <&#232;e&#159;             > E8 65 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000201029F1540, 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 0x00000201029F5820, 16 bytes long.
 Data: <&#192;e&#159;             > C0 65 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000201029F0940, 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 0x00000201029F5F00, 16 bytes long.
 Data: < e&#159;             > 08 65 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000201029F5CD0, 16 bytes long.
 Data: <&#224;d&#159;             > E0 64 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000201029F5550, 16 bytes long.
 Data: <&#184;d&#159;             > B8 64 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000201029F5690, 16 bytes long.
 Data: < d&#159;             > 90 64 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000201029F5C30, 16 bytes long.
 Data: <hd&#159;             > 68 64 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000201029F5730, 16 bytes long.
 Data: <@d&#159;             > 40 64 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000201029F5AF0, 16 bytes long.
 Data: <&#240;K&#159;             > F0 4B 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000201029F4BF0, 40 bytes long.
 Data: <&#240;Z&#159;     pH&#159;     > F0 5A 9F 02 01 02 00 00 70 48 9F 02 01 02 00 00 
{265} normal block at 0x00000201029F5F50, 16 bytes long.
 Data: < d&#159;             > 20 64 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000201029F5B90, 16 bytes long.
 Data: <&#248;c&#159;             > F8 63 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000201029F0DC0, 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 0x00000201029F54B0, 16 bytes long.
 Data: <&#208;c&#159;             > D0 63 9F 02 01 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000201029F63D0, 992 bytes long.
 Data: <&#176;T&#159;     &#192; &#159;     > B0 54 9F 02 01 02 00 00 C0 0D 9F 02 01 02 00 00 
{97} normal block at 0x00000201029F1600, 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 0x00000201029ED970, 16 bytes long.
 Data: < &#224;              > 00 E0 9D 02 01 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000201029DE000, 40 bytes long.
 Data: <p&#217;&#158;       &#159;     > 70 D9 9E 02 01 02 00 00 00 16 9F 02 01 02 00 00 
{74} normal block at 0x00000201029ED3D0, 16 bytes long.
 Data: < &#234; &#148;&#246;           > 80 EA 0B 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000201029EDE20, 16 bytes long.
 Data: <@&#233; &#148;&#246;           > 40 E9 0B 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000201029ED470, 16 bytes long.
 Data: <&#248;W &#148;&#246;           > F8 57 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000201029ED2E0, 16 bytes long.
 Data: <&#216;W &#148;&#246;           > D8 57 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000201029ED1F0, 16 bytes long.
 Data: <P  &#148;&#246;           > 50 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000201029ED6F0, 16 bytes long.
 Data: <0  &#148;&#246;           > 30 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000201029ED560, 16 bytes long.
 Data: <&#224;  &#148;&#246;           > E0 02 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000201029ED790, 16 bytes long.
 Data: <   &#148;&#246;           > 10 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000201029ED830, 16 bytes long.
 Data: <p  &#148;&#246;           > 70 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000201029ED150, 16 bytes long.
 Data: < &#192; &#148;&#246;           > 18 C0 06 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra