Task 38583900

Name	JNK1_A28_A14_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND6516_2
Workunit	31547796
Created	14 Dec 2025, 22:15:52 UTC
Sent	14 Dec 2025, 22:15:53 UTC
Report deadline	19 Dec 2025, 22:15:53 UTC
Received	15 Dec 2025, 0:47:58 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	613630
Run time	2 hours 10 min 31 sec
CPU time	2 hours 10 min 31 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	53,036.11 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	732.27 MB
Peak swap size	7.27 GB
Peak disk usage	3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 14:21:25 (5344): wrapper (7.9.26016): starting 14:21:25 (5344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A28_A14_0.pdb QB_A28_A14_0.xml QB_A28_A14_equil.pdb QB_A28_A14.inpcrd QB_A28_A14_input.yaml QB_A28_A14_mdlambda.pdb QB_A28_A14_min.pdb QB_A28_A14_npt.pdb QB_A28_A14_out_merged_nowater.pdb QB_A28_A14.pdb QB_A28_A14.prmtop QB_A28_A14_sys.xml QB_A28_A14_therm.pdb run.bat run.sh 14:21:27 (5344): Library/usr/bin/tar.exe exited; CPU time 0.000000 14:21:27 (5344): 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\0\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\0\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) : {3835573} normal block at 0x0000015DE478E590, 8 bytes long. Data: < ] > 00 00 B5 E4 5D 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000015DE477D770, 1080 bytes long. Data: < I > 0C 49 00 00 CD CD CD CD C0 00 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000015DE47816E0, 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> ]]>