Task 38629495

Name	JNK1_RE_A18_A12_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND6298_2
Workunit	31577714
Created	25 Apr 2026, 4:42:53 UTC
Sent	25 Apr 2026, 4:42:59 UTC
Report deadline	30 Apr 2026, 4:42:59 UTC
Received	25 Apr 2026, 5:10:04 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	607153
Run time	3 min 48 sec
CPU time	1 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	7,315.82 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	25.91 MB
Peak swap size	20.88 MB
Peak disk usage	3.77 GB

Stderr output

<core_client_version>7.20.2</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 07:50:14 (7904): wrapper (7.9.26016): starting 07:50:14 (7904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A18_A12_0.pdb QB_A18_A12_0.xml QB_A18_A12.inpcrd QB_A18_A12_input.yaml QB_A18_A12.pdb QB_A18_A12.prmtop QB_A18_A12_sys.xml run.bat run.sh 07:50:17 (7904): Library/usr/bin/tar.exe exited; CPU time 0.000000 07:50:18 (7904): 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. </stderr_txt> ]]>