Task 38641821

Name	cdk8_A04_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND8241_0
Workunit	31588913
Created	3 May 2026, 9:07:26 UTC
Sent	3 May 2026, 9:07:30 UTC
Report deadline	8 May 2026, 9:07:30 UTC
Received	3 May 2026, 9:26:17 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	616901
Run time	17 min 59 sec
CPU time	16 min 28 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	24,403.19 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	950.27 MB
Peak swap size	13.13 GB
Peak disk usage	3.19 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 12:09:20 (20884): wrapper (7.9.26016): starting 12:09:20 (20884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A04_A26_0.pdb QB_A04_A26_0.xml QB_A04_A26.inpcrd QB_A04_A26_input.yaml QB_A04_A26.pdb QB_A04_A26.prmtop QB_A04_A26_sys.xml run.bat run.sh 12:09:22 (20884): Library/usr/bin/tar.exe exited; CPU time 0.015625 12:09:22 (20884): 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\1\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\1\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) : {3835207} normal block at 0x000001DEC925D540, 8 bytes long. Data: < > 00 00 DA CA DE 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001DEC933EB70, 1080 bytes long. Data: < ' > EC 27 00 00 CD CD CD CD C0 00 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DEC9251940, 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> ]]>