Task 38580316

Name	JNK1_A20_A01_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND8244_0
Workunit	31545166
Created	11 Dec 2025, 14:26:53 UTC
Sent	11 Dec 2025, 14:27:00 UTC
Report deadline	16 Dec 2025, 14:27:00 UTC
Received	13 Dec 2025, 8:04:32 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 47 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	639.39 MB
Peak swap size	2.36 GB
Peak disk usage	3.16 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> 12:23:51 (6828): wrapper (7.9.26016): starting 12:23:51 (6828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A01_0.pdb QB_A20_A01_0.xml QB_A20_A01_equil.pdb QB_A20_A01.inpcrd QB_A20_A01_input.yaml QB_A20_A01_mdlambda.pdb QB_A20_A01_min.pdb QB_A20_A01_npt.pdb QB_A20_A01_out_merged_nowater.pdb QB_A20_A01.pdb QB_A20_A01.prmtop QB_A20_A01_sys.xml QB_A20_A01_therm.pdb run.bat run.sh 12:23:56 (6828): Library/usr/bin/tar.exe exited; CPU time 0.000000 12:23:56 (6828): 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 0x000001AEBDCBDBF0, 8 bytes long. Data: < > 00 00 C6 BD AE 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833940} normal block at 0x000001AEBDCE9B10, 1080 bytes long. Data: <\ > 5C 19 00 00 CD CD CD CD 94 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001AEBDCBFEE0, 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> ]]>