Task 38584026

Name	JNK1_A20_A01_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND1050_4
Workunit	31545167
Created	15 Dec 2025, 18:32:20 UTC
Sent	15 Dec 2025, 18:32:31 UTC
Report deadline	20 Dec 2025, 18:32:31 UTC
Received	15 Dec 2025, 20:36:59 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	1 hours 49 min 3 sec
CPU time	1 hours 45 min 34 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	760.41 MB
Peak swap size	12.95 GB
Peak disk usage	3.01 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 19:47:47 (20996): wrapper (7.9.26016): starting 19:47:47 (20996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A01_0.pdb QB_A20_A01_0.xml QB_A20_A01_equil.pdb QB_A20_A01.inpcrd QB_A20_A01_input.yaml QB_A20_A01_mdlambda.pdb QB_A20_A01_min.pdb QB_A20_A01_npt.pdb QB_A20_A01_out_merged_nowater.pdb QB_A20_A01.pdb QB_A20_A01.prmtop QB_A20_A01_sys.xml QB_A20_A01_therm.pdb run.bat run.sh 19:47:50 (20996): Library/usr/bin/tar.exe exited; CPU time 0.000000 19:47:50 (20996): 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\26\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\26\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 0x000001DC1169D410, 8 bytes long. Data: < > 00 00 B3 11 DC 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001DC133A39A0, 1080 bytes long. Data: <8 > 38 1E 00 00 CD CD CD CD E0 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DC11691E30, 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> ]]>