Task 38580261

Name	JNK1_A04_A12_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND1251_0
Workunit	31545132
Created	11 Dec 2025, 14:23:57 UTC
Sent	11 Dec 2025, 14:23:59 UTC
Report deadline	16 Dec 2025, 14:23:59 UTC
Received	12 Dec 2025, 11:21:42 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	484079
Run time	20 hours 41 min 21 sec
CPU time	20 hours 26 min 25 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	16,202.19 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	659.30 MB
Peak swap size	2.36 GB
Peak disk usage	3.59 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> exceeded elapsed time limit 74480.30 (100000000000.00G/1342636.87G)</message> <stderr_txt> 15:41:00 (8996): wrapper (7.9.26016): starting 15:41:00 (8996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A04_A12_0.pdb QB_A04_A12_0.xml QB_A04_A12_equil.pdb QB_A04_A12.inpcrd QB_A04_A12_input.yaml QB_A04_A12_mdlambda.pdb QB_A04_A12_min.pdb QB_A04_A12_npt.pdb QB_A04_A12_out_merged_nowater.pdb QB_A04_A12.pdb QB_A04_A12.prmtop QB_A04_A12_sys.xml QB_A04_A12_therm.pdb run.bat run.sh 15:41:02 (8996): Library/usr/bin/tar.exe exited; CPU time 0.000000 15:41:02 (8996): 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) : {3835091} normal block at 0x000001F5DB41B9E0, 8 bytes long. Data: < ? > 00 00 3F DB F5 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833940} normal block at 0x000001F5DCF10080, 1080 bytes long. Data: < 0 > A4 0E 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001F5DB420970, 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> ]]>