Task 38602597

Name	BACE_A15_A06_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND9395_0
Workunit	31556982
Created	10 Apr 2026, 4:18:20 UTC
Sent	10 Apr 2026, 4:18:25 UTC
Report deadline	15 Apr 2026, 4:18:25 UTC
Received	10 Apr 2026, 16:59:17 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	585998
Run time	1 min 18 sec
CPU time	7 sec
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	609.48 MB
Peak swap size	6.74 GB
Peak disk usage	2.99 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>
16:46:59 (24052): wrapper (7.9.26016): starting
16:46:59 (24052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A06_0.pdb
QB_A15_A06_0.xml
QB_A15_A06.inpcrd
QB_A15_A06_input.yaml
QB_A15_A06.pdb
QB_A15_A06.prmtop
QB_A15_A06_sys.xml
run.bat
run.sh
16:47:00 (24052): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:47:00 (24052): 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 0x000002675590EC70, 8 bytes long.
 Data: <   Ug   > 00 00 C9 55 67 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000267575A8110, 1080 bytes long.
 Data: < t      \       > A4 74 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000026755906600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:44:21 (32228): wrapper (7.9.26016): starting
18:44:21 (32228): 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 0x0000023ECA69E770, 8 bytes long.
 Data: <    >   > 00 00 A6 CA 3E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000023ECA6A5C20, 1080 bytes long.
 Data: <(&      $       > 28 26 00 00 CD CD CD CD 24 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000023ECA691030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:47:08 (32516): wrapper (7.9.26016): starting
18:47:08 (32516): 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 0x000001D55E20E9A0, 8 bytes long.
 Data: <   _    > 00 00 F4 5F D5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001D55E1FDD70, 1080 bytes long.
 Data: < ]              > EC 5D 00 00 CD CD CD CD 98 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001D55E2017A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:49:18 (31872): wrapper (7.9.26016): starting
18:49:18 (31872): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849900} normal block at 0x00000284481FDB80, 8 bytes long.
 Data: <  kH    > 00 00 6B 48 84 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000028448205B80, 1080 bytes long.
 Data: < p              > B4 70 00 00 CD CD CD CD D8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000284481F17A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:55:08 (31692): wrapper (7.9.26016): starting
18:55:08 (31692): 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>
]]>