Task 38582476

Name	PFKFB3_A25_A41_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND0873_0
Workunit	31546784
Created	13 Dec 2025, 5:43:30 UTC
Sent	13 Dec 2025, 5:43:31 UTC
Report deadline	18 Dec 2025, 5:43:31 UTC
Received	13 Dec 2025, 17:58:24 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	549134
Run time	6 hours 21 min 32 sec
CPU time	6 hours 21 min 32 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	53,152.84 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	770.63 MB
Peak swap size	6.95 GB
Peak disk usage	3.33 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> exceeded elapsed time limit 22702.00 (100000000000.00G/4404897.66G)</message> <stderr_txt> 05:38:22 (24300): wrapper (7.9.26016): starting 05:38:22 (24300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A25_A41_0.pdb QB_A25_A41_0.xml QB_A25_A41_equil.pdb QB_A25_A41.inpcrd QB_A25_A41_input.yaml QB_A25_A41_mdlambda.pdb QB_A25_A41_min.pdb QB_A25_A41_npt.pdb QB_A25_A41.pdb QB_A25_A41.prmtop QB_A25_A41_sys.xml QB_A25_A41_therm.pdb run.bat run.sh 05:38:24 (24300): Library/usr/bin/tar.exe exited; CPU time 0.000000 05:38:24 (24300): 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) : {3835221} normal block at 0x000002AF011B7500, 8 bytes long. Data: < > 00 00 14 01 AF 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000002AF02D638D0, 1080 bytes long. Data: < > 88 1E 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002AF011C0A30, 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> ]]>