Task 38641950

Name	cdk8_A22_A26_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND6235_1
Workunit	31583988
Created	3 May 2026, 14:13:33 UTC
Sent	3 May 2026, 14:13:41 UTC
Report deadline	8 May 2026, 14:13:41 UTC
Received	7 May 2026, 12:43:41 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	618325
Run time
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	2,721.50 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 23:15:28 (13792): wrapper (7.9.26016): starting 23:15:28 (13792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A22_A26_0.pdb QB_A22_A26_0.xml QB_A22_A26.inpcrd QB_A22_A26_input.yaml QB_A22_A26.pdb QB_A22_A26.prmtop QB_A22_A26_sys.xml run.bat run.sh 23:15:30 (13792): Library/usr/bin/tar.exe exited; CPU time 0.000000 23:15:30 (13792): 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\9\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\9\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) : {3835856} normal block at 0x0000027CA324E910, 8 bytes long. Data: < " | > 00 00 22 A3 7C 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3834060} normal block at 0x0000027CA52538B0, 1080 bytes long. Data: < / > C4 2F 00 00 CD CD CD CD 98 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027CA3251240, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>