Task 38583819

Name	JNK1_A25_A38_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND8318_1
Workunit	31547689
Created	14 Dec 2025, 18:28:05 UTC
Sent	14 Dec 2025, 18:28:09 UTC
Report deadline	19 Dec 2025, 18:28:09 UTC
Received	15 Dec 2025, 12:36:55 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	594998
Run time	18 hours 6 min 17 sec
CPU time	18 hours 0 min 56 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,038.44 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	773.93 MB
Peak swap size	13.10 GB
Peak disk usage	3.21 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 12:29:57 (57204): wrapper (7.9.26016): starting 12:29:57 (57204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A25_A38_0.pdb QB_A25_A38_0.xml QB_A25_A38_equil.pdb QB_A25_A38.inpcrd QB_A25_A38_input.yaml QB_A25_A38_mdlambda.pdb QB_A25_A38_min.pdb QB_A25_A38_npt.pdb QB_A25_A38_out_merged_nowater.pdb QB_A25_A38.pdb QB_A25_A38.prmtop QB_A25_A38_sys.xml QB_A25_A38_therm.pdb run.bat run.sh 12:29:59 (57204): Library/usr/bin/tar.exe exited; CPU time 0.000000 12:29:59 (57204): 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 'M:\00_boinc\31416\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 'M:\00_boinc\31416\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) : {3835537} normal block at 0x0000020C4361A710, 8 bytes long. Data: < C > 00 00 BC 43 0C 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833994} normal block at 0x0000020C436FD6B0, 1080 bytes long. Data: < L > 10 E6 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {329} normal block at 0x0000020C43612720, 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> ]]>