Task 38627869

Name cdk8_A31_A23_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND4368_2
Workunit 31577436
Created 24 Apr 2026, 13:51:03 UTC
Sent 24 Apr 2026, 13:51:18 UTC
Report deadline 29 Apr 2026, 13:51:18 UTC
Received 24 Apr 2026, 19:19:51 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 650215
Run time 1 min 12 sec
CPU time 6 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 356.11 MB
Peak swap size 9.19 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:18:29 (27084): wrapper (7.9.26016): starting
21:18:29 (27084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
21:18:30 (27084): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:18:30 (27084): 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:\ProgramData\BOINC\slots\1\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:\ProgramData\BOINC\slots\1\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:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 265, in _openmm_worker_makecontext
    self.simulation.loadState(self.basename + "_0.xml")
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\app\simulation.py", line 359, in loadState
    with open(file, 'r') as f:
         ^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A31_A23_0.xml'
21:18:55 (27084): C:/Windows/system32/cmd.exe exited; CPU time 6.656250
21:18:55 (27084): app exit status: 0x16
21:18:55 (27084): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 536063 bytes.
Dumping objects ->
{3835531} normal block at 0x0000021F3FD881C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000021F3FD87BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x0000021F3FD87EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x0000021F3FD88460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000021F3E0E06D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x0000021F3FD97AE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835443} normal block at 0x0000021F3E0DD690, 8 bytes long.
 Data: <  	>    > 00 00 09 3E 1F 02 00 00 
{3833967} normal block at 0x0000021F3E0DD640, 8 bytes long.
 Data: < R&#226;?    > 00 52 E2 3F 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021F3E0D0AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021F3E0D2060, 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 0x0000021F3E0E5570, 16 bytes long.
 Data: <hg >            > 68 67 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021F3E0E6380, 16 bytes long.
 Data: <@g >            > 40 67 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021F3E0E15B0, 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 0x0000021F3E0E5F70, 16 bytes long.
 Data: < g >            > 18 67 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021F3E0E5750, 16 bytes long.
 Data: <&#240;f >            > F0 66 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021F3E0E5CA0, 16 bytes long.
 Data: <&#200;f >            > C8 66 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021F3E0E60B0, 16 bytes long.
 Data: <&#160;f >            > A0 66 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021F3E0E0740, 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 0x0000021F3E0E6330, 16 bytes long.
 Data: <(&#255; >            > 28 FF 0C 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F3E0E0CB0, 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 0x0000021F3E0E5A70, 16 bytes long.
 Data: < &#255; >            > 00 FF 0C 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021F3E0E5B60, 16 bytes long.
 Data: <&#216;&#254; >            > D8 FE 0C 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021F3E0E5F20, 16 bytes long.
 Data: <&#176;&#254; >            > B0 FE 0C 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021F3E0E62E0, 16 bytes long.
 Data: < &#254; >            > 88 FE 0C 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021F3E0E57F0, 16 bytes long.
 Data: <`&#254; >            > 60 FE 0C 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F3E0E6290, 16 bytes long.
 Data: <8&#254; >            > 38 FE 0C 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F3E0E0FB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021F3E0E56B0, 16 bytes long.
 Data: < &#254; >            > 10 FE 0C 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F3E0CFE10, 320 bytes long.
 Data: <&#176;V >    &#176;  >    > B0 56 0E 3E 1F 02 00 00 B0 0F 0E 3E 1F 02 00 00 
{279} normal block at 0x0000021F3E0E5A20, 16 bytes long.
 Data: < f >            > 80 66 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021F3E0E6100, 16 bytes long.
 Data: <Xf >            > 58 66 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F3E0E0B90, 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 0x0000021F3E0E5660, 16 bytes long.
 Data: <0f >            > 30 66 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F3E0E1910, 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 0x0000021F3E0E5C00, 16 bytes long.
 Data: <xe >            > 78 65 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021F3E0E54D0, 16 bytes long.
 Data: <Pe >            > 50 65 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021F3E0E5840, 16 bytes long.
 Data: <(e >            > 28 65 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021F3E0E6060, 16 bytes long.
 Data: < e >            > 00 65 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021F3E0E5700, 16 bytes long.
 Data: <&#216;d >            > D8 64 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F3E0E63D0, 16 bytes long.
 Data: <&#176;d >            > B0 64 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021F3E0E5ED0, 16 bytes long.
 Data: <&#240;  >            > F0 05 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F3E0E05F0, 40 bytes long.
 Data: <&#208;^ >    &#224;z&#217;?    > D0 5E 0E 3E 1F 02 00 00 E0 7A D9 3F 1F 02 00 00 
{265} normal block at 0x0000021F3E0E5E80, 16 bytes long.
 Data: < d >            > 90 64 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021F3E0E6240, 16 bytes long.
 Data: <hd >            > 68 64 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021F3E0E1130, 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 0x0000021F3E0E5480, 16 bytes long.
 Data: <@d >            > 40 64 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021F3E0E6440, 992 bytes long.
 Data: < T >    0  >    > 80 54 0E 3E 1F 02 00 00 30 11 0E 3E 1F 02 00 00 
{97} normal block at 0x0000021F3E0E1610, 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 0x0000021F3E0DDD20, 16 bytes long.
 Data: <p  >            > 70 02 0E 3E 1F 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021F3E0E0270, 40 bytes long.
 Data: < &#221; >       >    > 20 DD 0D 3E 1F 02 00 00 10 16 0E 3E 1F 02 00 00 
{74} normal block at 0x0000021F3E0DD280, 16 bytes long.
 Data: < &#234;&#195;a&#246;           > 80 EA C3 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021F3E0DDA00, 16 bytes long.
 Data: <@&#233;&#195;a&#246;           > 40 E9 C3 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021F3E0DDCD0, 16 bytes long.
 Data: <&#248;W&#192;a&#246;           > F8 57 C0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021F3E0DD370, 16 bytes long.
 Data: <&#216;W&#192;a&#246;           > D8 57 C0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021F3E0DD140, 16 bytes long.
 Data: <P &#192;a&#246;           > 50 04 C0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021F3E0DDC30, 16 bytes long.
 Data: <0 &#192;a&#246;           > 30 04 C0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F3E0DD7D0, 16 bytes long.
 Data: <&#224; &#192;a&#246;           > E0 02 C0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F3E0DD870, 16 bytes long.
 Data: <  &#192;a&#246;           > 10 04 C0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F3E0DD410, 16 bytes long.
 Data: <p &#192;a&#246;           > 70 04 C0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F3E0DDB40, 16 bytes long.
 Data: < &#192;&#190;a&#246;           > 18 C0 BE 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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