Task 38580271

Name	JNK1_A09_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND5786_0
Workunit	31545137
Created	11 Dec 2025, 14:24:22 UTC
Sent	11 Dec 2025, 14:24:28 UTC
Report deadline	16 Dec 2025, 14:24:28 UTC
Received	14 Dec 2025, 22:53:53 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	638757
Run time	1 days 2 hours 48 min 8 sec
CPU time	21 hours 6 min 41 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	15,122.00 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	719.54 MB
Peak swap size	11.38 GB
Peak disk usage	3.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> exceeded elapsed time limit 96486.82 (100000000000.00G/1036410.98G)</message> <stderr_txt> 15:05:49 (14320): wrapper (7.9.26016): starting 15:05:49 (14320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A09_A37_0.pdb QB_A09_A37_0.xml QB_A09_A37_equil.pdb QB_A09_A37.inpcrd QB_A09_A37_input.yaml QB_A09_A37_mdlambda.pdb QB_A09_A37_min.pdb QB_A09_A37_npt.pdb QB_A09_A37_out_merged_nowater.pdb QB_A09_A37.pdb QB_A09_A37.prmtop QB_A09_A37_sys.xml QB_A09_A37_therm.pdb run.bat run.sh 15:05:53 (14320): Library/usr/bin/tar.exe exited; CPU time 0.000000 15:05:53 (14320): 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) : {3835180} normal block at 0x000002AA98D2FE60, 8 bytes long. Data: < > 00 00 CF 98 AA 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000002AA98D17A70, 1080 bytes long. Data: < { D > 9C 7B 00 00 CD CD CD CD 44 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002AA98D1CF90, 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> ]]>