Task 38625071

Name	cdk8_A31_A24_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND0751_0
Workunit	31575383
Created	23 Apr 2026, 9:02:51 UTC
Sent	23 Apr 2026, 9:03:08 UTC
Report deadline	28 Apr 2026, 9:03:08 UTC
Received	25 Apr 2026, 6:38:21 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	630739
Run time	21 hours 54 min 13 sec
CPU time	21 hours 36 min 8 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	15,305.35 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	790.48 MB
Peak swap size	11.77 GB
Peak disk usage	3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> exceeded elapsed time limit 78852.31 (100000000000.00G/1268193.72G)</message> <stderr_txt> 04:44:26 (45472): wrapper (7.9.26016): starting 04:44:26 (45472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A31_A24_0.pdb QB_A31_A24_0.xml QB_A31_A24.inpcrd QB_A31_A24_input.yaml QB_A31_A24.pdb QB_A31_A24.prmtop QB_A31_A24_sys.xml run.bat run.sh 04:44:29 (45472): Library/usr/bin/tar.exe exited; CPU time 0.000000 04:44:29 (45472): 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) : {3835195} normal block at 0x000001E65583DB90, 8 bytes long. Data: < U > 00 00 DA 55 E6 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001E65582DA50, 1080 bytes long. Data: < L > FC D1 00 00 CD CD CD CD 4C 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E655831130, 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> ]]>