Task 38580516

Name	JNK1_A14_A09_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND5589_1
Workunit	31545147
Created	11 Dec 2025, 16:00:08 UTC
Sent	11 Dec 2025, 16:00:11 UTC
Report deadline	16 Dec 2025, 16:00:11 UTC
Received	12 Dec 2025, 9:03:40 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	648003
Run time	32 min 51 sec
CPU time	30 min 31 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	17,039.33 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	749.02 MB
Peak swap size	12.93 GB
Peak disk usage	3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 09:29:20 (18992): wrapper (7.9.26016): starting 09:29:20 (18992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A14_A09_0.pdb QB_A14_A09_0.xml QB_A14_A09_equil.pdb QB_A14_A09.inpcrd QB_A14_A09_input.yaml QB_A14_A09_mdlambda.pdb QB_A14_A09_min.pdb QB_A14_A09_npt.pdb QB_A14_A09_out_merged_nowater.pdb QB_A14_A09.pdb QB_A14_A09.prmtop QB_A14_A09_sys.xml QB_A14_A09_therm.pdb run.bat run.sh 09:29:23 (18992): Library/usr/bin/tar.exe exited; CPU time 0.000000 09:29:23 (18992): 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:\Boinc\slots\2\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:\Boinc\slots\2\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 0x000001F633FFD8C0, 8 bytes long. Data: < <4 > 00 00 3C 34 F6 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001F635DC3550, 1080 bytes long. Data: < < > F8 3C 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F633FF0DC0, 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> ]]>