Task 38608080

Name	p38_A18_A08_r0_2-QUICO_ATM_OpenFF_p38-0-6-RND2906_0
Workunit	31561499
Created	14 Apr 2026, 15:07:03 UTC
Sent	14 Apr 2026, 15:14:06 UTC
Report deadline	19 Apr 2026, 15:14:06 UTC
Received	14 Apr 2026, 16:50:07 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	591535
Run time	1 hours 33 min 43 sec
CPU time	1 hours 18 min 40 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	4,419.75 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	586.49 MB
Peak swap size	3.60 GB
Peak disk usage	2.79 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 16:17:37 (19436): wrapper (7.9.26016): starting 16:17:37 (19436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A18_A08_0.pdb QB_A18_A08_0.xml QB_A18_A08.inpcrd QB_A18_A08_input.yaml QB_A18_A08.pdb QB_A18_A08.prmtop QB_A18_A08_sys.xml run.bat run.sh 16:17:42 (19436): Library/usr/bin/tar.exe exited; CPU time 0.015625 16:17:42 (19436): 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\7\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\7\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) : {3835478} normal block at 0x0000023B3AA7D670, 8 bytes long. Data: < :; > 00 00 F0 3A 3B 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000023B3AA6D830, 1080 bytes long. Data: < t > F4 05 00 00 CD CD CD CD 74 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023B3AA71120, 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> ]]>