Task 38607072

Name CDK2_A06_A01_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND9175_0
Workunit 31560743
Created 14 Apr 2026, 8:35:42 UTC
Sent 14 Apr 2026, 8:40:50 UTC
Report deadline 19 Apr 2026, 8:40:50 UTC
Received 14 Apr 2026, 9:10:15 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651976
Run time 1 min 17 sec
CPU time 16 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 404.80 MB
Peak swap size 12.26 GB
Peak disk usage 1.52 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>
10:41:47 (57724): wrapper (7.9.26016): starting
10:41:47 (57724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
10:41:49 (57724): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:41:49 (57724): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\004\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\004\slots\17\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\17\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\17\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 32
10:42:27 (57724): C:/Windows/system32/cmd.exe exited; CPU time 16.625000
10:42:27 (57724): app exit status: 0x16
10:42:27 (57724): 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: 1664612 bytes.
Dumping objects ->
{3837283} normal block at 0x0000021D79394BF0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837272} normal block at 0x0000021D7B1D0660, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837261} normal block at 0x0000021D7B1CF340, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3837250} normal block at 0x0000021D7B1CF940, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837239} normal block at 0x0000021D7B1D0240, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837208} normal block at 0x0000021D79394A30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837197} normal block at 0x0000021D793F9790, 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 0x0000021D7938D380, 8 bytes long.
 Data: <  &#151;y    > 00 00 97 79 1D 02 00 00 
{3835676} normal block at 0x0000021D793FA2F0, 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 0x0000021D7938DB00, 8 bytes long.
 Data: <p7 {    > 70 37 1E 7B 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021D79380CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021D793821A0, 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 0x0000021D79395A50, 16 bytes long.
 Data: <&#248;f9y            > F8 66 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021D79395EB0, 16 bytes long.
 Data: <&#208;f9y            > D0 66 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021D793912A0, 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 0x0000021D79395A00, 16 bytes long.
 Data: <&#168;f9y            > A8 66 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021D793957D0, 16 bytes long.
 Data: < f9y            > 80 66 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021D79395960, 16 bytes long.
 Data: <Xf9y            > 58 66 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D79395780, 16 bytes long.
 Data: <0f9y            > 30 66 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021D79394AA0, 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 0x0000021D793956E0, 16 bytes long.
 Data: <&#232; 8y            > E8 07 38 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D79390A00, 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 0x0000021D79395C80, 16 bytes long.
 Data: <&#192; 8y            > C0 07 38 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021D79395DC0, 16 bytes long.
 Data: <  8y            > 98 07 38 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D79395C30, 16 bytes long.
 Data: <p 8y            > 70 07 38 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021D79395870, 16 bytes long.
 Data: <H 8y            > 48 07 38 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021D79396220, 16 bytes long.
 Data: <  8y            > 20 07 38 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D79395550, 16 bytes long.
 Data: <&#248; 8y            > F8 06 38 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D79391600, 32 bytes long.
 Data: <CUDA_DEVICE=32 U> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 32 00 55 
{281} normal block at 0x0000021D793960E0, 16 bytes long.
 Data: <&#208; 8y            > D0 06 38 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D793806D0, 320 bytes long.
 Data: <&#224;`9y      9y    > E0 60 39 79 1D 02 00 00 00 16 39 79 1D 02 00 00 
{279} normal block at 0x0000021D79395500, 16 bytes long.
 Data: < f9y            > 10 66 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D79395640, 16 bytes long.
 Data: <&#232;e9y            > E8 65 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021D79390D60, 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 0x0000021D79395B90, 16 bytes long.
 Data: <&#192;e9y            > C0 65 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021D79390B20, 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 0x0000021D79395D20, 16 bytes long.
 Data: < e9y            > 08 65 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D793959B0, 16 bytes long.
 Data: <&#224;d9y            > E0 64 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021D79395730, 16 bytes long.
 Data: <&#184;d9y            > B8 64 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D79395AF0, 16 bytes long.
 Data: < d9y            > 90 64 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021D79395F00, 16 bytes long.
 Data: <hd9y            > 68 64 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D79396090, 16 bytes long.
 Data: <@d9y            > 40 64 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D79395FF0, 16 bytes long.
 Data: <@M9y            > 40 4D 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D79394D40, 40 bytes long.
 Data: <&#240;_9y    0J9y    > F0 5F 39 79 1D 02 00 00 30 4A 39 79 1D 02 00 00 
{265} normal block at 0x0000021D793955F0, 16 bytes long.
 Data: < d9y            > 20 64 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D79395910, 16 bytes long.
 Data: <&#248;c9y            > F8 63 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021D79391540, 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 0x0000021D79395460, 16 bytes long.
 Data: <&#208;c9y            > D0 63 39 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021D793963D0, 992 bytes long.
 Data: <`T9y    @ 9y    > 60 54 39 79 1D 02 00 00 40 15 39 79 1D 02 00 00 
{97} normal block at 0x0000021D79390FA0, 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 0x0000021D7938DAB0, 16 bytes long.
 Data: <0&#228;7y            > 30 E4 37 79 1D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021D7937E430, 40 bytes long.
 Data: <&#176;&#218;8y    &#160; 9y    > B0 DA 38 79 1D 02 00 00 A0 0F 39 79 1D 02 00 00 
{74} normal block at 0x0000021D7938D9C0, 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 0x0000021D7938D1A0, 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 0x0000021D7938D920, 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 0x0000021D7938D8D0, 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 0x0000021D7938D7E0, 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 0x0000021D7938DC40, 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 0x0000021D7938D010, 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 0x0000021D7938D790, 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 0x0000021D7938D740, 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 0x0000021D7938D330, 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>
]]>


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