Task 38607202

Name	CDK2_A06_A11_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND6925_1
Workunit	31560751
Created	14 Apr 2026, 8:47:49 UTC
Sent	14 Apr 2026, 8:51:04 UTC
Report deadline	19 Apr 2026, 8:51:04 UTC
Received	15 Apr 2026, 23:27:37 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	642029
Run time	13 hours 13 min 38 sec
CPU time	13 hours 5 min 20 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	44,107.49 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	730.08 MB
Peak swap size	7.07 GB
Peak disk usage	3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> exceeded elapsed time limit 47616.42 (100000000000.00G/2100115.78G)</message> <stderr_txt> 12:12:51 (65732): wrapper (7.9.26016): starting 12:12:51 (65732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A06_A11_0.pdb QB_A06_A11_0.xml QB_A06_A11.inpcrd QB_A06_A11_input.yaml QB_A06_A11.pdb QB_A06_A11.prmtop QB_A06_A11_sys.xml run.bat run.sh 12:12:54 (65732): Library/usr/bin/tar.exe exited; CPU time 0.000000 12:12:54 (65732): 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\18\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\18\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) : {3835438} normal block at 0x00000153E551E120, 8 bytes long. Data: < S > 00 00 97 E5 53 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x00000153E550D8E0, 1080 bytes long. Data: < > A0 E4 00 00 CD CD CD CD E0 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000153E5511450, 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> ]]>