Task 38583807

Name	JNK1_A28_A21_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND4514_2
Workunit	31547834
Created	14 Dec 2025, 17:58:34 UTC
Sent	14 Dec 2025, 17:58:42 UTC
Report deadline	19 Dec 2025, 17:58:42 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	6 hours 10 min 44 sec
CPU time	6 hours 10 min 44 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	734.52 MB
Peak swap size	7.25 GB
Peak disk usage	3.10 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 10:06:04 (12116): wrapper (7.9.26016): starting 10:06:04 (12116): 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 10:06:06 (12116): Library/usr/bin/tar.exe exited; CPU time 0.000000 10:06:06 (12116): 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\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 'C:\ProgramData\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) : {3835573} normal block at 0x000001C7AE74DEB0, 8 bytes long. Data: < > 00 00 C2 AE C7 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001C7AE73D7A0, 1080 bytes long. Data: < L > C0 4C 00 00 CD CD CD CD B8 00 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C7AE740E20, 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> ]]>