Task 38610321

Name	p38_A27_A22_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND7529_0
Workunit	31563243
Created	15 Apr 2026, 8:44:43 UTC
Sent	15 Apr 2026, 8:44:52 UTC
Report deadline	20 Apr 2026, 8:44:52 UTC
Received	15 Apr 2026, 12:45:01 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	639933
Run time	3 min 42 sec
CPU time	42 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	16,204.33 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	636.11 MB
Peak swap size	6.81 GB
Peak disk usage	3.69 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 14:37:20 (2520): wrapper (7.9.26016): starting 14:37:20 (2520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A27_A22_0.pdb QB_A27_A22_0.xml QB_A27_A22.inpcrd QB_A27_A22_input.yaml QB_A27_A22.pdb QB_A27_A22.prmtop QB_A27_A22_sys.xml run.bat run.sh 14:37:22 (2520): Library/usr/bin/tar.exe exited; CPU time 0.000000 14:37:22 (2520): 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\22\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\22\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) : {3848684} normal block at 0x000001B3EAD6D290, 8 bytes long. Data: < > 00 00 07 EB B3 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3847437} normal block at 0x000001B3EAD5D570, 1080 bytes long. Data: <h! > 68 21 00 00 CD CD CD CD C8 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001B3EAD60D20, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 14:43:25 (16692): wrapper (7.9.26016): starting 14:43:25 (16692): 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\22\tmp" existiert bereits. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {1545} normal block at 0x0000016EDD195810, 8 bytes long. Data: < n > 00 00 7F DD 6E 01 00 00 ..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x0000016EDD196650, 1080 bytes long. Data: <0K > 30 4B 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>