Task 38582866

Name	JNK1_A28_A21_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND3288_3
Workunit	31545240
Created	13 Dec 2025, 13:36:22 UTC
Sent	13 Dec 2025, 13:36:30 UTC
Report deadline	18 Dec 2025, 13:36:30 UTC
Received	13 Dec 2025, 22:43:35 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	505468
Run time	1 hours 2 min 37 sec
CPU time	1 hours 1 min 8 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	44,610.64 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	685.35 MB
Peak swap size	6.94 GB
Peak disk usage	3.99 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 22:40:51 (156684): wrapper (7.9.26016): starting 22:40:51 (156684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A28_A21_0.pdb QB_A28_A21_0.xml QB_A28_A21_equil.pdb QB_A28_A21.inpcrd QB_A28_A21_input.yaml QB_A28_A21_mdlambda.pdb QB_A28_A21_min.pdb QB_A28_A21_npt.pdb QB_A28_A21_out_merged_nowater.pdb QB_A28_A21.pdb QB_A28_A21.prmtop QB_A28_A21_sys.xml QB_A28_A21_therm.pdb run.bat run.sh 22:40:53 (156684): Library/usr/bin/tar.exe exited; CPU time 0.015625 22:40:53 (156684): 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\19\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\19\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) : {3835171} normal block at 0x000001FB26288500, 8 bytes long. Data: < ' > 00 00 DD 27 FB 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001FB27F88D10, 1080 bytes long. Data: <d1 > 64 31 02 00 CD CD CD CD A8 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FB2628E3C0, 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> ]]>