Task 38589999

Name	p38_A17_A28_r0_3-QUICO_ATM_GAFF2_LOMAP_P38_2-1-6-RND1488_1
Workunit	31550504
Created	15 Jan 2026, 12:22:55 UTC
Sent	15 Jan 2026, 12:22:57 UTC
Report deadline	20 Jan 2026, 12:22:57 UTC
Received	15 Jan 2026, 14:18:03 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	614877
Run time	1 hours 54 min 22 sec
CPU time	1 hours 50 min 31 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	22,722.60 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	698.53 MB
Peak swap size	3.87 GB
Peak disk usage	3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 13:25:15 (26956): wrapper (7.9.26016): starting 13:25:15 (26956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A17_A28_0.pdb QB_A17_A28_0.xml QB_A17_A28_equil.pdb QB_A17_A28.inpcrd QB_A17_A28_input.yaml QB_A17_A28_mdlambda.pdb QB_A17_A28_min.pdb QB_A17_A28_npt.pdb QB_A17_A28.pdb QB_A17_A28.prmtop QB_A17_A28_sys.xml QB_A17_A28_therm.pdb run.bat run.sh 13:25:18 (26956): Library/usr/bin/tar.exe exited; CPU time 0.000000 13:25:18 (26956): 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 'D:\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 'D:\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) : {3835258} normal block at 0x000002A3198EDCF0, 8 bytes long. Data: < > 00 00 D6 19 A3 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002A3198FA250, 1080 bytes long. Data: < r > 8C 72 00 00 CD CD CD CD A4 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A3198E5950, 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> ]]>