Task 38615684

Name	p38_2_A32_A23_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND9753_0
Workunit	31567980
Created	17 Apr 2026, 16:54:20 UTC
Sent	17 Apr 2026, 17:32:48 UTC
Report deadline	22 Apr 2026, 17:32:48 UTC
Received	18 Apr 2026, 14:42:18 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	585998
Run time	38 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	17,077.95 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	616.82 MB
Peak swap size	6.76 GB
Peak disk usage	2.79 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Unzul�ssige Funktion.
 (0x1) - exit code 1 (0x1)</message>
<stderr_txt>
15:49:52 (16336): wrapper (7.9.26016): starting
15:49:52 (16336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
15:49:53 (16336): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:49:53 (16336): 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\13\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\13\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835217} normal block at 0x00000288903DDB80, 8 bytes long.
 Data: <        > 00 00 8A 90 88 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000288903CDD60, 1080 bytes long.
 Data: <`S      $       > 60 53 00 00 CD CD CD CD 24 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000288903D1790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:18:42 (26436): wrapper (7.9.26016): starting
16:18:42 (26436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\13\tmp" existiert bereits.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x0000020E740CE8D0, 8 bytes long.
 Data: <  Yt    > 00 00 59 74 0E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000020E740BDD60, 1080 bytes long.
 Data: <lY      l       > 6C 59 00 00 CD CD CD CD 6C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020E740C18D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:27:30 (1528): wrapper (7.9.26016): starting
16:27:30 (1528): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\13\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>