Task 38581940

Name	JNK1_A28_A21_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND3288_1
Workunit	31545240
Created	12 Dec 2025, 17:41:30 UTC
Sent	12 Dec 2025, 17:41:32 UTC
Report deadline	17 Dec 2025, 17:41:32 UTC
Received	13 Dec 2025, 12:06:37 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	628466
Run time	14 hours 14 min 31 sec
CPU time	10 hours 53 min 56 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	49,331.15 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	707.68 MB
Peak swap size	6.99 GB
Peak disk usage	3.11 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 13:12:54 (15112): wrapper (7.9.26016): starting 13:12:54 (15112): 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 13:12:56 (15112): Library/usr/bin/tar.exe exited; CPU time 0.000000 13:12:56 (15112): 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) : {3835487} normal block at 0x00000146803ED9B0, 8 bytes long. Data: < F > 00 00 85 80 46 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000014682135500, 1080 bytes long. Data: <$( > 24 28 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000146803E1040, 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> ]]>