Task 38607292

Name CDK2_A10_A01_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND8843_2
Workunit 31560787
Created 14 Apr 2026, 9:07:14 UTC
Sent 14 Apr 2026, 9:07:27 UTC
Report deadline 19 Apr 2026, 9:07:27 UTC
Received 14 Apr 2026, 9:13:16 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 605003
Run time 37 sec
CPU time 16 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 561.71 MB
Peak swap size 12.42 GB
Peak disk usage 1.52 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>
11:08:39 (29708): wrapper (7.9.26016): starting
11:08:39 (29708): 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
11:08:41 (29708): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:08:41 (29708): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\slots\2\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\2\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\2\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
11:09:33 (29708): C:/Windows/system32/cmd.exe exited; CPU time 16.203125
11:09:33 (29708): app exit status: 0x16
11:09:33 (29708): 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: 1967823 bytes.
Dumping objects ->
{3837285} normal block at 0x0000025E25DE6E20, 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 0x0000025E27A42F50, 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 0x0000025E27A434F0, 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 0x0000025E27A43910, 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 0x0000025E27A42A10, 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 0x0000025E25DE6950, 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 0x0000025E25E3EA30, 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 0x0000025E25DDD330, 8 bytes long.
 Data: <  &#216;%^   > 00 00 D8 25 5E 02 00 00 
{3835676} normal block at 0x0000025E25E3ECA0, 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 0x0000025E25DDD240, 8 bytes long.
 Data: <&#160;&#215;&#220;%^   > A0 D7 DC 25 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025E25DD0920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025E25DD1E40, 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 0x0000025E25DE7D00, 16 bytes long.
 Data: <h&#131;&#222;%^           > 68 83 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025E25DE73F0, 16 bytes long.
 Data: <@&#131;&#222;%^           > 40 83 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025E25DE1060, 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 0x0000025E25DE73A0, 16 bytes long.
 Data: < &#131;&#222;%^           > 18 83 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025E25DE7CB0, 16 bytes long.
 Data: <&#240;&#130;&#222;%^           > F0 82 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025E25DE72B0, 16 bytes long.
 Data: <&#200;&#130;&#222;%^           > C8 82 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025E25DE7760, 16 bytes long.
 Data: <&#160;&#130;&#222;%^           > A0 82 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025E25DE6D40, 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 0x0000025E25DE79E0, 16 bytes long.
 Data: <&#232; &#221;%^           > E8 07 DD 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025E25DE0B20, 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 0x0000025E25DE7C60, 16 bytes long.
 Data: <&#192; &#221;%^           > C0 07 DD 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025E25DE7E40, 16 bytes long.
 Data: <  &#221;%^           > 98 07 DD 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025E25DE7710, 16 bytes long.
 Data: <p &#221;%^           > 70 07 DD 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025E25DE7260, 16 bytes long.
 Data: <H &#221;%^           > 48 07 DD 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025E25DE71C0, 16 bytes long.
 Data: <  &#221;%^           > 20 07 DD 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025E25DE7120, 16 bytes long.
 Data: <&#248; &#221;%^           > F8 06 DD 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025E25DE1540, 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 0x0000025E25DE7440, 16 bytes long.
 Data: <&#208; &#221;%^           > D0 06 DD 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025E25DD06D0, 320 bytes long.
 Data: <@t&#222;%^   @ &#222;%^   > 40 74 DE 25 5E 02 00 00 40 15 DE 25 5E 02 00 00 
{279} normal block at 0x0000025E25DE7C10, 16 bytes long.
 Data: < &#130;&#222;%^           > 80 82 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025E25DE7990, 16 bytes long.
 Data: <X&#130;&#222;%^           > 58 82 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025E25DE0AC0, 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 0x0000025E25DE7FD0, 16 bytes long.
 Data: <0&#130;&#222;%^           > 30 82 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025E25DE14E0, 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 0x0000025E25DE78F0, 16 bytes long.
 Data: <x &#222;%^           > 78 81 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025E25DE7170, 16 bytes long.
 Data: <P &#222;%^           > 50 81 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025E25DE76C0, 16 bytes long.
 Data: <( &#222;%^           > 28 81 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025E25DE7580, 16 bytes long.
 Data: <  &#222;%^           > 00 81 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025E25DE7EE0, 16 bytes long.
 Data: <&#216; &#222;%^           > D8 80 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025E25DE7DF0, 16 bytes long.
 Data: <&#176; &#222;%^           > B0 80 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025E25DE7210, 16 bytes long.
 Data: <&#160;j&#222;%^           > A0 6A DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025E25DE6AA0, 40 bytes long.
 Data: < r&#222;%^   Pi&#222;%^   > 10 72 DE 25 5E 02 00 00 50 69 DE 25 5E 02 00 00 
{265} normal block at 0x0000025E25DE7BC0, 16 bytes long.
 Data: <  &#222;%^           > 90 80 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025E25DE7B70, 16 bytes long.
 Data: <h &#222;%^           > 68 80 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025E25DE0E20, 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 0x0000025E25DE7B20, 16 bytes long.
 Data: <@ &#222;%^           > 40 80 DE 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025E25DE8040, 992 bytes long.
 Data: < {&#222;%^     &#222;%^   > 20 7B DE 25 5E 02 00 00 20 0E DE 25 5E 02 00 00 
{97} normal block at 0x0000025E25DE15A0, 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 0x0000025E25DDD1F0, 16 bytes long.
 Data: < &#229;&#220;%^           > 90 E5 DC 25 5E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000025E25DCE590, 40 bytes long.
 Data: <&#240;&#209;&#221;%^   &#160; &#222;%^   > F0 D1 DD 25 5E 02 00 00 A0 15 DE 25 5E 02 00 00 
{74} normal block at 0x0000025E25DDDAB0, 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 0x0000025E25DDD6A0, 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 0x0000025E25DDD150, 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 0x0000025E25DDD470, 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 0x0000025E25DDD100, 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 0x0000025E25DDD600, 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 0x0000025E25DDDB50, 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 0x0000025E25DDDCE0, 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 0x0000025E25DDD650, 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 0x0000025E25DDD010, 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