Task 38640321

Name	shp2_A20_A23_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND5308_1
Workunit	31586426
Created	1 May 2026, 11:53:56 UTC
Sent	1 May 2026, 11:54:02 UTC
Report deadline	6 May 2026, 11:54:02 UTC
Received	1 May 2026, 23:56:48 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	617833
Run time	9 hours 26 min 52 sec
CPU time	9 hours 26 min 52 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	23,711.10 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	880.61 MB
Peak swap size	7.21 GB
Peak disk usage	3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <stderr_txt> 15:50:02 (20140): wrapper (7.9.26016): starting 15:50:02 (20140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A23_0.pdb QB_A20_A23_0.xml QB_A20_A23.inpcrd QB_A20_A23_input.yaml QB_A20_A23.pdb QB_A20_A23.prmtop QB_A20_A23_sys.xml run.bat run.sh 15:50:04 (20140): Library/usr/bin/tar.exe exited; CPU time 0.000000 15:50:04 (20140): 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 'F:\ProgramData\BOINC\slots\5\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 'F:\ProgramData\BOINC\slots\5\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> ]]>