Task 38607107

Name CDK2_A08_A13_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND7938_0
Workunit 31560770
Created 14 Apr 2026, 8:37:42 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 18 sec
CPU time 18 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 514.64 MB
Peak swap size 12.36 GB
Peak disk usage 1.44 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>
10:41:46 (6452): wrapper (7.9.26016): starting
10:41:46 (6452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
10:41:48 (6452): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:41:48 (6452): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\004\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\004\slots\16\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\16\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\16\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 31
10:42:24 (6452): C:/Windows/system32/cmd.exe exited; CPU time 18.578125
10:42:24 (6452): app exit status: 0x16
10:42:24 (6452): 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: 1663596 bytes.
Dumping objects ->
{3837283} normal block at 0x0000021889354C00, 48 bytes long.
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{3837272} normal block at 0x000002188B0211B0, 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 0x000002188B021630, 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 0x000002188B021270, 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 0x000002188B0208B0, 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 0x0000021889354B90, 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 0x00000218893B9FC0, 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 0x000002188934DB10, 8 bytes long.
 Data: <   &#137;    > 00 00 81 89 18 02 00 00 
{3835676} normal block at 0x00000218893BA300, 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 0x000002188934D020, 8 bytes long.
 Data: <  7&#137;    > 00 99 37 89 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000218893411D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021889341B60, 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 0x0000021889355970, 16 bytes long.
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{298} normal block at 0x00000218893560A0, 16 bytes long.
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{297} normal block at 0x0000021889351250, 32 bytes long.
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{296} normal block at 0x00000218893558D0, 16 bytes long.
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{295} normal block at 0x0000021889356280, 16 bytes long.
 Data: < f5&#137;            > 90 66 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021889355BF0, 16 bytes long.
 Data: <hf5&#137;            > 68 66 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021889356230, 16 bytes long.
 Data: <@f5&#137;            > 40 66 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021889354EA0, 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 0x0000021889355BA0, 16 bytes long.
 Data: <&#216; 4&#137;            > D8 07 34 89 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021889350D70, 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 0x0000021889356370, 16 bytes long.
 Data: <&#176; 4&#137;            > B0 07 34 89 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021889356320, 16 bytes long.
 Data: <  4&#137;            > 88 07 34 89 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021889356140, 16 bytes long.
 Data: <` 4&#137;            > 60 07 34 89 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021889356000, 16 bytes long.
 Data: <8 4&#137;            > 38 07 34 89 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021889355FB0, 16 bytes long.
 Data: <  4&#137;            > 10 07 34 89 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021889355F60, 16 bytes long.
 Data: <&#232; 4&#137;            > E8 06 34 89 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021889350CB0, 32 bytes long.
 Data: <CUDA_DEVICE=31 U> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 31 00 55 
{281} normal block at 0x0000021889355D80, 16 bytes long.
 Data: <&#192; 4&#137;            > C0 06 34 89 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000218893406C0, 320 bytes long.
 Data: < ]5&#137;    &#176; 5&#137;    > 80 5D 35 89 18 02 00 00 B0 0C 35 89 18 02 00 00 
{279} normal block at 0x0000021889355920, 16 bytes long.
 Data: < f5&#137;            > 20 66 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021889355D30, 16 bytes long.
 Data: <&#248;e5&#137;            > F8 65 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021889351070, 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 0x0000021889355DD0, 16 bytes long.
 Data: <&#208;e5&#137;            > D0 65 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021889350B30, 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 0x0000021889355CE0, 16 bytes long.
 Data: < e5&#137;            > 18 65 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021889355F10, 16 bytes long.
 Data: <&#240;d5&#137;            > F0 64 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021889355C90, 16 bytes long.
 Data: <&#200;d5&#137;            > C8 64 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021889355560, 16 bytes long.
 Data: <&#160;d5&#137;            > A0 64 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021889356050, 16 bytes long.
 Data: <xd5&#137;            > 78 64 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021889355600, 16 bytes long.
 Data: <Pd5&#137;            > 50 64 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021889355E20, 16 bytes long.
 Data: <&#208;I5&#137;            > D0 49 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000218893549D0, 40 bytes long.
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{265} normal block at 0x00000218893555B0, 16 bytes long.
 Data: <0d5&#137;            > 30 64 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000218893559C0, 16 bytes long.
 Data: < d5&#137;            > 08 64 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021889351730, 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 0x0000021889355C40, 16 bytes long.
 Data: <&#224;c5&#137;            > E0 63 35 89 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000218893563E0, 992 bytes long.
 Data: <@\5&#137;    0 5&#137;    > 40 5C 35 89 18 02 00 00 30 17 35 89 18 02 00 00 
{97} normal block at 0x00000218893512B0, 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 0x000002188934DD40, 16 bytes long.
 Data: <0&#228;3&#137;            > 30 E4 33 89 18 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002188933E430, 40 bytes long.
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{74} normal block at 0x000002188934CF30, 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 0x000002188934DA70, 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 0x000002188934DCA0, 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 0x000002188934D890, 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 0x000002188934CFD0, 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 0x000002188934D660, 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 0x000002188934D1B0, 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 0x000002188934D160, 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 0x000002188934D570, 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 0x000002188934D110, 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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