Task 38627634

Name cdk8_A31_A19_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND0149_1
Workunit 31577426
Created 24 Apr 2026, 12:38:40 UTC
Sent 24 Apr 2026, 12:40:45 UTC
Report deadline 29 Apr 2026, 12:40:45 UTC
Received 24 Apr 2026, 12:47:27 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 642776
Run time 2 min 38 sec
CPU time 25 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.16 MB
Peak swap size 12.52 GB
Peak disk usage 1.42 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>
14:44:58 (31696): wrapper (7.9.26016): starting
14:44:58 (31696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A19.inpcrd
QB_A31_A19_input.yaml
QB_A31_A19.pdb
QB_A31_A19.prmtop
QB_A31_A19_sys.xml
run.bat
run.sh
14:45:00 (31696): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:45:00 (31696): 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\21\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\21\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\21\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\21\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\21\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\21\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\21\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_A19_0.xml'
14:45:46 (31696): C:/Windows/system32/cmd.exe exited; CPU time 25.015625
14:45:46 (31696): app exit status: 0x16
14:45:46 (31696): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 685369 bytes.
Dumping objects ->
{3835318} normal block at 0x0000015F5851DD90, 48 bytes long.
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{3835307} normal block at 0x0000015F5851E030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x0000015F5851E570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x0000015F5851DD20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000015F55E64E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x0000015F58567730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000015F5857F500, 102 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) : {3835229} normal block at 0x0000015F55E59790, 8 bytes long.
 Data: <   V_   > 00 00 15 56 5F 01 00 00 
{3834583} normal block at 0x0000015F5857EAB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000015F55E59B00, 8 bytes long.
 Data: <&#208;&#166;WX_   > D0 A6 57 58 5F 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000015F55E51640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000015F55E5A970, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000015F55E667C0, 16 bytes long.
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{299} normal block at 0x0000015F55E670D0, 16 bytes long.
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{298} normal block at 0x0000015F55E629E0, 32 bytes long.
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{297} normal block at 0x0000015F55E67080, 16 bytes long.
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{296} normal block at 0x0000015F55E66E00, 16 bytes long.
 Data: <&#224;t&#230;U_           > E0 74 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015F55E66DB0, 16 bytes long.
 Data: <&#184;t&#230;U_           > B8 74 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015F55E66B80, 16 bytes long.
 Data: < t&#230;U_           > 90 74 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015F55E64CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000015F55E66FE0, 16 bytes long.
 Data: <x &#229;U_           > 78 07 E5 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015F55E62980, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000015F55E665E0, 16 bytes long.
 Data: <P &#229;U_           > 50 07 E5 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015F55E66F40, 16 bytes long.
 Data: <( &#229;U_           > 28 07 E5 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015F55E66360, 16 bytes long.
 Data: <  &#229;U_           > 00 07 E5 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015F55E668B0, 16 bytes long.
 Data: <&#216; &#229;U_           > D8 06 E5 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015F55E66310, 16 bytes long.
 Data: <&#176; &#229;U_           > B0 06 E5 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015F55E66540, 16 bytes long.
 Data: <  &#229;U_           > 88 06 E5 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015F55E62200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000015F55E66770, 16 bytes long.
 Data: <` &#229;U_           > 60 06 E5 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015F55E50660, 320 bytes long.
 Data: <pg&#230;U_    "&#230;U_   > 70 67 E6 55 5F 01 00 00 00 22 E6 55 5F 01 00 00 
{280} normal block at 0x0000015F55E66F90, 16 bytes long.
 Data: <pt&#230;U_           > 70 74 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015F55E662C0, 16 bytes long.
 Data: <Ht&#230;U_           > 48 74 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015F55E62BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000015F55E66D60, 16 bytes long.
 Data: < t&#230;U_           > 20 74 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015F55E62C20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000015F55E664F0, 16 bytes long.
 Data: <hs&#230;U_           > 68 73 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015F55E664A0, 16 bytes long.
 Data: <@s&#230;U_           > 40 73 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015F55E671C0, 16 bytes long.
 Data: < s&#230;U_           > 18 73 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015F55E67120, 16 bytes long.
 Data: <&#240;r&#230;U_           > F0 72 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015F55E66E50, 16 bytes long.
 Data: <&#200;r&#230;U_           > C8 72 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015F55E66A90, 16 bytes long.
 Data: <&#160;r&#230;U_           > A0 72 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015F55E66270, 16 bytes long.
 Data: <&#160;M&#230;U_           > A0 4D E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015F55E64DA0, 40 bytes long.
 Data: <pb&#230;U_   0wVX_   > 70 62 E6 55 5F 01 00 00 30 77 56 58 5F 01 00 00 
{266} normal block at 0x0000015F55E67170, 16 bytes long.
 Data: < r&#230;U_           > 80 72 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015F55E66680, 16 bytes long.
 Data: <Xr&#230;U_           > 58 72 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015F55E62CE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000015F55E66B30, 16 bytes long.
 Data: <0r&#230;U_           > 30 72 E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015F55E67230, 992 bytes long.
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{98} normal block at 0x0000015F55E626E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000015F55E59010, 16 bytes long.
 Data: <&#208;O&#230;U_           > D0 4F E6 55 5F 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000015F55E64FD0, 40 bytes long.
 Data: <  &#229;U_   &#224;&&#230;U_   > 10 90 E5 55 5F 01 00 00 E0 26 E6 55 5F 01 00 00 
{75} normal block at 0x0000015F55E59330, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000015F55E591F0, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000015F55E58FC0, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015F55E58F20, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015F55E59AB0, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015F55E596F0, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015F55E59420, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015F55E58E30, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015F55E59600, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015F55E59D80, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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