Task 38601948

Name	PTP1B_A10_A21_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND0432_0
Workunit	31556437
Created	9 Apr 2026, 19:40:52 UTC
Sent	9 Apr 2026, 19:40:56 UTC
Report deadline	14 Apr 2026, 19:40:56 UTC
Received	10 Apr 2026, 8:00:04 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	585998
Run time	6 hours 8 min 51 sec
CPU time	5 hours 39 min 23 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	572.12 MB
Peak swap size	6.72 GB
Peak disk usage	3.44 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>
21:42:41 (5908): wrapper (7.9.26016): starting
21:42:41 (5908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
21:42:42 (5908): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:42:42 (5908): 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\15\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\15\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 0x000001F7D8AADB20, 8 bytes long.
 Data: <        > 00 00 A7 D8 F7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001F7DA62E5A0, 1080 bytes long.
 Data: <\?              > 5C 3F 00 00 CD CD CD CD E0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F7D8AA0E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:35:24 (53260): wrapper (7.9.26016): starting
22:35:24 (53260): 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\15\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 0x0000025FC6CAE270, 8 bytes long.
 Data: <    _   > 00 00 17 C7 5F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000025FC6C9DD70, 1080 bytes long.
 Data: <P       p       > 50 CD 00 00 CD CD CD CD 70 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000025FC6CA1A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:45:01 (39140): wrapper (7.9.26016): starting
08:45:01 (39140): 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\15\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 0x000001CBA528E270, 8 bytes long.
 Data: <  n     > 00 00 6E A5 CB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001CBA527DD70, 1080 bytes long.
 Data: <        `       > B0 C9 00 00 CD CD CD CD 60 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001CBA5281CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:40:24 (43256): wrapper (7.9.26016): starting
09:40:24 (43256): 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\15\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 0x0000020D879EE7C0, 8 bytes long.
 Data: <        > 00 00 E2 87 0D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000020D879DDD70, 1080 bytes long.
 Data: <X       x       > 58 93 00 00 CD CD CD CD 78 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020D879E12A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:42:58 (36252): wrapper (7.9.26016): starting
09:42:58 (36252): 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\15\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>