Task 38581785

Name	JNK1_A30_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND9389_2
Workunit	31545243
Created	12 Dec 2025, 15:05:40 UTC
Sent	12 Dec 2025, 15:05:42 UTC
Report deadline	17 Dec 2025, 15:05:42 UTC
Received	13 Dec 2025, 11:56:57 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	633425
Run time	16 hours 54 min 33 sec
CPU time	16 hours 51 min 46 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	41,292.04 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	700.00 MB
Peak swap size	7.00 GB
Peak disk usage	3.15 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> exceeded elapsed time limit 60872.48 (100000000000.00G/1642778.35G)</message> <stderr_txt> 20:01:35 (27360): wrapper (7.9.26016): starting 20:01:35 (27360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A30_A37_0.pdb QB_A30_A37_0.xml QB_A30_A37_equil.pdb QB_A30_A37.inpcrd QB_A30_A37_input.yaml QB_A30_A37_mdlambda.pdb QB_A30_A37_min.pdb QB_A30_A37_npt.pdb QB_A30_A37_out_merged_nowater.pdb QB_A30_A37.pdb QB_A30_A37.prmtop QB_A30_A37_sys.xml QB_A30_A37_therm.pdb run.bat run.sh 20:01:37 (27360): Library/usr/bin/tar.exe exited; CPU time 0.000000 20:01:37 (27360): 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\1\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\1\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) : {3835403} normal block at 0x0000026824FBE0F0, 8 bytes long. Data: < @%h > 00 00 40 25 68 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000026826D248B0, 1080 bytes long. Data: < f > 88 66 00 00 CD CD CD CD CC 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000026824FB1E90, 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> ]]>