Task 38582798

Name	JNK1_A09_A37_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2256_3
Workunit	31545139
Created	13 Dec 2025, 12:08:12 UTC
Sent	13 Dec 2025, 12:08:17 UTC
Report deadline	18 Dec 2025, 12:08:17 UTC
Received	13 Dec 2025, 20:20:45 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	643988
Run time	1 hours 59 min 5 sec
CPU time	1 hours 57 min 2 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	15,625.82 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	708.23 MB
Peak swap size	6.93 GB
Peak disk usage	3.01 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 19:20:58 (22388): wrapper (7.9.26016): starting 19:20:58 (22388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A09_A37_0.pdb QB_A09_A37_0.xml QB_A09_A37_equil.pdb QB_A09_A37.inpcrd QB_A09_A37_input.yaml QB_A09_A37_mdlambda.pdb QB_A09_A37_min.pdb QB_A09_A37_npt.pdb QB_A09_A37_out_merged_nowater.pdb QB_A09_A37.pdb QB_A09_A37.prmtop QB_A09_A37_sys.xml QB_A09_A37_therm.pdb run.bat run.sh 19:21:00 (22388): Library/usr/bin/tar.exe exited; CPU time 0.000000 19:21:00 (22388): 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\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 'C:\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) : {3835144} normal block at 0x000002CB23C6DA70, 8 bytes long. Data: < $ > 00 00 14 24 CB 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002CB23D4EB80, 1080 bytes long. Data: < a > C8 61 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002CB23C61280, 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> ]]>