Task 38580962

Name	JNK1_A01_A04_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2016_2
Workunit	31545129
Created	12 Dec 2025, 9:03:44 UTC
Sent	12 Dec 2025, 9:03:47 UTC
Report deadline	17 Dec 2025, 9:03:47 UTC
Received	12 Dec 2025, 16:59:09 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	618582
Run time	7 hours 48 min 50 sec
CPU time	7 hours 38 min 14 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	83,073.54 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	750.52 MB
Peak swap size	13.21 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> 01:06:50 (8308): wrapper (7.9.26016): starting 01:06:50 (8308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A01_A04_0.pdb QB_A01_A04_0.xml QB_A01_A04_equil.pdb QB_A01_A04.inpcrd QB_A01_A04_input.yaml QB_A01_A04_mdlambda.pdb QB_A01_A04_min.pdb QB_A01_A04_npt.pdb QB_A01_A04.pdb QB_A01_A04.prmtop QB_A01_A04_sys.xml QB_A01_A04_therm.pdb run.bat run.sh 01:06:52 (8308): Library/usr/bin/tar.exe exited; CPU time 0.015625 01:06:52 (8308): 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\7\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\7\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) : {3835223} normal block at 0x000001CD9CE8D100, 8 bytes long. Data: < + > 00 00 2B 9D CD 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001CD9ECF5AD0, 1080 bytes long. Data: < 7 > C8 37 00 00 CD CD CD CD E8 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CD9CE814D0, 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> ]]>