Task 38583674

Name	JNK1_A20_A30_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND4757_1
Workunit	31547745
Created	14 Dec 2025, 12:49:42 UTC
Sent	14 Dec 2025, 12:49:45 UTC
Report deadline	19 Dec 2025, 12:49:45 UTC
Received	14 Dec 2025, 18:18:10 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	505468
Run time	17 min 33 sec
CPU time	15 min 55 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	44,610.64 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	673.12 MB
Peak swap size	6.93 GB
Peak disk usage	3.04 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 19:01:34 (172248): wrapper (7.9.26016): starting 19:01:34 (172248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A30_0.pdb QB_A20_A30_0.xml QB_A20_A30_equil.pdb QB_A20_A30.inpcrd QB_A20_A30_input.yaml QB_A20_A30_mdlambda.pdb QB_A20_A30_min.pdb QB_A20_A30_npt.pdb QB_A20_A30_out_merged_nowater.pdb QB_A20_A30.pdb QB_A20_A30.prmtop QB_A20_A30_sys.xml QB_A20_A30_therm.pdb run.bat run.sh 19:01:36 (172248): Library/usr/bin/tar.exe exited; CPU time 0.000000 19:01:36 (172248): 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\17\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\17\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 0x000001ABD3DA8190, 8 bytes long. Data: < > 00 00 D7 D3 AB 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001ABD59A8060, 1080 bytes long. Data: <xp > 78 70 02 00 CD CD CD CD FC 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001ABD3DB1C30, 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> ]]>