Task 38611026

Name	CDK2_A03_A01_r0_5-QUICO_ATM_OpenFF_CDK2-1-6-RND3470_0
Workunit	31563823
Created	15 Apr 2026, 15:13:40 UTC
Sent	15 Apr 2026, 15:13:48 UTC
Report deadline	20 Apr 2026, 15:13:48 UTC
Received	15 Apr 2026, 21:30:35 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	638664
Run time	6 hours 10 min 1 sec
CPU time	6 hours 10 min 1 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	109,332.71 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	844.39 MB
Peak swap size	13.44 GB
Peak disk usage	3.15 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> exceeded elapsed time limit 22071.85 (100000000000.00G/4530656.93G)</message> <stderr_txt> 01:17:19 (13060): wrapper (7.9.26016): starting 01:17:19 (13060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A03_A01_0.pdb QB_A03_A01_0.xml QB_A03_A01.inpcrd QB_A03_A01_input.yaml QB_A03_A01.pdb QB_A03_A01.prmtop QB_A03_A01_sys.xml run.bat run.sh 01:17:20 (13060): Library/usr/bin/tar.exe exited; CPU time 0.000000 01:17:20 (13060): 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) : {3835441} normal block at 0x00000218F20ED5D0, 8 bytes long. Data: < ^ > 00 00 5E F2 18 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000218F20DD630, 1080 bytes long. Data: < K > A8 4B 00 00 CD CD CD CD F4 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000218F20E1180, 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> ]]>