Task 38619883

Name	MCL1_A19_A23_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND9912_0
Workunit	31571182
Created	19 Apr 2026, 2:48:03 UTC
Sent	19 Apr 2026, 2:48:08 UTC
Report deadline	24 Apr 2026, 2:48:08 UTC
Received	19 Apr 2026, 3:10:22 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	645220
Run time	18 min 31 sec
CPU time	16 min 5 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	86,021.89 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	481.10 MB
Peak swap size	12.76 GB
Peak disk usage	2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 19:50:59 (45096): wrapper (7.9.26016): starting 19:50:59 (45096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A19_A23_0.pdb QB_A19_A23_0.xml QB_A19_A23.inpcrd QB_A19_A23_input.yaml QB_A19_A23.pdb QB_A19_A23.prmtop QB_A19_A23_sys.xml run.bat run.sh 19:51:01 (45096): Library/usr/bin/tar.exe exited; CPU time 0.015625 19:51:01 (45096): 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\3\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\3\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) : {3835107} normal block at 0x0000017E0DD9E300, 8 bytes long. Data: < ~ > 00 00 85 0F 7E 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000017E0FBD4F20, 1080 bytes long. Data: < > C0 97 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000017E0DD91730, 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> ]]>