Task 38607326

Name CDK2_A10_A01_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND5246_2
Workunit 31560786
Created 14 Apr 2026, 9:14:19 UTC
Sent 14 Apr 2026, 9:14:30 UTC
Report deadline 19 Apr 2026, 9:14:30 UTC
Received 14 Apr 2026, 9:19:08 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 605003
Run time 28 sec
CPU time 21 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 9.08 MB
Peak swap size 4.61 MB
Peak disk usage 3.99 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>
11:15:41 (4180): wrapper (7.9.26016): starting
11:15:41 (4180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
11:15:45 (4180): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:15:45 (4180): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\slots\0\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\0\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\0\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 2
11:16:28 (4180): C:/Windows/system32/cmd.exe exited; CPU time 21.906250
11:16:28 (4180): app exit status: 0x16
11:16:28 (4180): 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: 1967861 bytes.
Dumping objects ->
{3837285} normal block at 0x0000028FD78A4BE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837274} normal block at 0x0000028FD963F4E0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837263} normal block at 0x0000028FD9640080, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3837252} normal block at 0x0000028FD963F000, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837241} normal block at 0x0000028FD963F720, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837210} normal block at 0x0000028FD78A46A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837199} normal block at 0x0000028FD790A380, 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 0x0000028FD789D850, 8 bytes long.
 Data: <  &#132;&#215;    > 00 00 84 D7 8F 02 00 00 
{3835676} normal block at 0x0000028FD790A040, 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 0x0000028FD789D620, 8 bytes long.
 Data: <P&#215; &#215;    > 50 D7 88 D7 8F 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000028FD7891B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000028FD788F320, 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 0x0000028FD78A6010, 16 bytes long.
 Data: <Hd&#138;&#215;            > 48 64 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028FD78A5FC0, 16 bytes long.
 Data: < d&#138;&#215;            > 20 64 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028FD78A13B0, 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 0x0000028FD78A5F70, 16 bytes long.
 Data: <&#248;c&#138;&#215;            > F8 63 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028FD78A5F20, 16 bytes long.
 Data: <&#208;c&#138;&#215;            > D0 63 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028FD78A5A70, 16 bytes long.
 Data: <&#168;c&#138;&#215;            > A8 63 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028FD78A5A20, 16 bytes long.
 Data: < c&#138;&#215;            > 80 63 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028FD78A4A20, 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 0x0000028FD78A5980, 16 bytes long.
 Data: <&#200; &#137;&#215;            > C8 14 89 D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028FD78A0E10, 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 0x0000028FD78A5ED0, 16 bytes long.
 Data: <&#160; &#137;&#215;            > A0 14 89 D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028FD78A5CA0, 16 bytes long.
 Data: <x &#137;&#215;            > 78 14 89 D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028FD78A5930, 16 bytes long.
 Data: <P &#137;&#215;            > 50 14 89 D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028FD78A5840, 16 bytes long.
 Data: <( &#137;&#215;            > 28 14 89 D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028FD78A5660, 16 bytes long.
 Data: <  &#137;&#215;            > 00 14 89 D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028FD78A56B0, 16 bytes long.
 Data: <&#216; &#137;&#215;            > D8 13 89 D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028FD78A0DB0, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{281} normal block at 0x0000028FD78A5CF0, 16 bytes long.
 Data: <&#176; &#137;&#215;            > B0 13 89 D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028FD78913B0, 320 bytes long.
 Data: <&#240;\&#138;&#215;    &#176; &#138;&#215;    > F0 5C 8A D7 8F 02 00 00 B0 0D 8A D7 8F 02 00 00 
{279} normal block at 0x0000028FD78A59D0, 16 bytes long.
 Data: <`c&#138;&#215;            > 60 63 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028FD78A5890, 16 bytes long.
 Data: <8c&#138;&#215;            > 38 63 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028FD78A0ED0, 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 0x0000028FD78A54D0, 16 bytes long.
 Data: < c&#138;&#215;            > 10 63 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028FD78A1230, 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 0x0000028FD78A5C50, 16 bytes long.
 Data: <Xb&#138;&#215;            > 58 62 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028FD78A5E30, 16 bytes long.
 Data: <0b&#138;&#215;            > 30 62 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028FD78A5480, 16 bytes long.
 Data: < b&#138;&#215;            > 08 62 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028FD78A5BB0, 16 bytes long.
 Data: <&#224;a&#138;&#215;            > E0 61 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028FD78A5610, 16 bytes long.
 Data: <&#184;a&#138;&#215;            > B8 61 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028FD78A58E0, 16 bytes long.
 Data: < a&#138;&#215;            > 90 61 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028FD78A57A0, 16 bytes long.
 Data: < G&#138;&#215;            > 80 47 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028FD78A4780, 40 bytes long.
 Data: <&#160;W&#138;&#215;    &#160;F&#138;&#215;    > A0 57 8A D7 8F 02 00 00 A0 46 8A D7 8F 02 00 00 
{265} normal block at 0x0000028FD78A5C00, 16 bytes long.
 Data: <pa&#138;&#215;            > 70 61 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028FD78A5D40, 16 bytes long.
 Data: <Ha&#138;&#215;            > 48 61 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028FD78A0B70, 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 0x0000028FD78A60B0, 16 bytes long.
 Data: < a&#138;&#215;            > 20 61 8A D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028FD78A6120, 992 bytes long.
 Data: <&#176;`&#138;&#215;    p &#138;&#215;    > B0 60 8A D7 8F 02 00 00 70 0B 8A D7 8F 02 00 00 
{97} normal block at 0x0000028FD78A0750, 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 0x0000028FD789CFE0, 16 bytes long.
 Data: <&#160;&#227; &#215;            > A0 E3 88 D7 8F 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000028FD788E3A0, 40 bytes long.
 Data: <&#224;&#207;&#137;&#215;    P &#138;&#215;    > E0 CF 89 D7 8F 02 00 00 50 07 8A D7 8F 02 00 00 
{74} normal block at 0x0000028FD789D120, 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 0x0000028FD789D760, 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 0x0000028FD789DAD0, 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 0x0000028FD789D530, 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 0x0000028FD789D440, 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 0x0000028FD789D3F0, 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 0x0000028FD789D210, 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 0x0000028FD789D710, 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 0x0000028FD789D300, 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 0x0000028FD789D4E0, 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>
]]>


©2026 Universitat Pompeu Fabra