Task 38607297

Name CDK2_A09_A01_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND0865_3
Workunit 31560778
Created 14 Apr 2026, 9:08:04 UTC
Sent 14 Apr 2026, 9:08:18 UTC
Report deadline 19 Apr 2026, 9:08:18 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 22 sec
CPU time 10 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 10.08 MB
Peak swap size 5.18 MB
Peak disk usage 2.80 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann <sporadic_ac> nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:10:22 (42024): wrapper (7.9.26016): starting
11:10:23 (42024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A01_0.pdb
QB_A09_A01_0.xml
QB_A09_A01.inpcrd
QB_A09_A01_input.yaml
QB_A09_A01.pdb
QB_A09_A01.prmtop
QB_A09_A01_sys.xml
run.bat
run.sh
11:10:25 (42024): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:10:25 (42024): 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\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:\Boinc\005\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:\Boinc\005\slots\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\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:\Boinc\005\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\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:\Boinc\005\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:\Boinc\005\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: 7
11:11:14 (42024): C:/Windows/system32/cmd.exe exited; CPU time 16.125000
11:11:14 (42024): app exit status: 0x16
11:11:14 (42024): 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: 1947809 bytes.
Dumping objects ->
{3837285} normal block at 0x000001F721385C10, 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 0x000001F723107C40, 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 0x000001F723107D60, 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 0x000001F723107E80, 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 0x000001F723107BE0, 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 0x000001F721385BA0, 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 0x000001F7213EB830, 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 0x000001F72137E0F0, 8 bytes long.
 Data: <   !&#247;   > 00 00 9D 21 F7 01 00 00 
{3835676} normal block at 0x000001F7213EB900, 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 0x000001F72137E2D0, 8 bytes long.
 Data: <&#160;&#215;6!&#247;   > A0 D7 36 21 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F7213717F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F721372FA0, 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 0x000001F721386910, 16 bytes long.
 Data: <&#184;u8!&#247;           > B8 75 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F7213863C0, 16 bytes long.
 Data: < u8!&#247;           > 90 75 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F7213821A0, 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 0x000001F721386820, 16 bytes long.
 Data: <hu8!&#247;           > 68 75 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F721386A00, 16 bytes long.
 Data: <@u8!&#247;           > 40 75 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F721386370, 16 bytes long.
 Data: < u8!&#247;           > 18 75 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F7213868C0, 16 bytes long.
 Data: <&#240;t8!&#247;           > F0 74 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F721385D60, 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 0x000001F721386320, 16 bytes long.
 Data: <X 8!&#247;           > 58 15 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F721382560, 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 0x000001F721387040, 16 bytes long.
 Data: <0 8!&#247;           > 30 15 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F721386B40, 16 bytes long.
 Data: <  8!&#247;           > 08 15 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F721386F50, 16 bytes long.
 Data: <&#224; 8!&#247;           > E0 14 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F7213862D0, 16 bytes long.
 Data: <&#184; 8!&#247;           > B8 14 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F721386B90, 16 bytes long.
 Data: <  8!&#247;           > 90 14 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F721386C80, 16 bytes long.
 Data: <h 8!&#247;           > 68 14 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F721381840, 32 bytes long.
 Data: <CUDA_DEVICE=7 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 37 00 50 55 
{281} normal block at 0x000001F7213865A0, 16 bytes long.
 Data: <@ 8!&#247;           > 40 14 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F721381440, 320 bytes long.
 Data: <&#160;e8!&#247;   @ 8!&#247;   > A0 65 38 21 F7 01 00 00 40 18 38 21 F7 01 00 00 
{279} normal block at 0x000001F721386960, 16 bytes long.
 Data: <&#208;t8!&#247;           > D0 74 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F721386550, 16 bytes long.
 Data: <&#168;t8!&#247;           > A8 74 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F721382260, 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 0x000001F7213867D0, 16 bytes long.
 Data: < t8!&#247;           > 80 74 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F721382500, 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 0x000001F721386D20, 16 bytes long.
 Data: <&#200;s8!&#247;           > C8 73 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F721387220, 16 bytes long.
 Data: <&#160;s8!&#247;           > A0 73 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F721386AF0, 16 bytes long.
 Data: <xs8!&#247;           > 78 73 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F7213871D0, 16 bytes long.
 Data: <Ps8!&#247;           > 50 73 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F721386500, 16 bytes long.
 Data: <(s8!&#247;           > 28 73 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F7213864B0, 16 bytes long.
 Data: < s8!&#247;           > 00 73 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F7213870E0, 16 bytes long.
 Data: <0[8!&#247;           > 30 5B 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F721385B30, 40 bytes long.
 Data: <&#224;p8!&#247;   &#160;[8!&#247;   > E0 70 38 21 F7 01 00 00 A0 5B 38 21 F7 01 00 00 
{265} normal block at 0x000001F721386460, 16 bytes long.
 Data: <&#224;r8!&#247;           > E0 72 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F721386C30, 16 bytes long.
 Data: <&#184;r8!&#247;           > B8 72 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F721382200, 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 0x000001F721386DC0, 16 bytes long.
 Data: < r8!&#247;           > 90 72 38 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F721387290, 992 bytes long.
 Data: <&#192;m8!&#247;    "8!&#247;   > C0 6D 38 21 F7 01 00 00 00 22 38 21 F7 01 00 00 
{97} normal block at 0x000001F721381780, 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 0x000001F72137E960, 16 bytes long.
 Data: < &#199;6!&#247;           > 10 C7 36 21 F7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F72136C710, 40 bytes long.
 Data: <`&#233;7!&#247;     8!&#247;   > 60 E9 37 21 F7 01 00 00 80 17 38 21 F7 01 00 00 
{74} normal block at 0x000001F72137DC90, 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 0x000001F72137E4B0, 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 0x000001F72137E6E0, 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 0x000001F72137E9B0, 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 0x000001F72137DEC0, 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 0x000001F72137E460, 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 0x000001F72137DC40, 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 0x000001F72137DBF0, 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 0x000001F72137E050, 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 0x000001F72137DF10, 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