Optimization output file stops updating

Suqi YANG

unread,

Mar 6, 2024, 2:08:30 AM3/6/24

to cp2k

Dear CP2K Community,

I was running cell+structure optimization of a polymer primitive cell, which was downloaded from the ccdc official website, using the latest version of 2024 CP2K (running by cp2k.popt) with level PBEsol/DZVP-MOLOPT-SR-GTH, and the K point was set to 3,3,2. This task stuck each time before the 5th step SCF and the output file was no longer updated, but the program was still running (checked by linux command line "top"). This did not happen when submitting other tasks. I wonder why?

The input and output files are in attachment.

Many thanks in advance.

Best

Suqi

PET_cell_opt.out

PET_cell_opt.inp

李海恩

unread,

Apr 2, 2024, 1:22:19 AM4/2/24

to cp2k

Is your problem solved?
My output file keeps getting stuck at the beginning of the first opt step

Matt Watkins

unread,

Apr 11, 2024, 6:01:08 AM4/11/24

to cp2k

Can't say without more information. I have sometimes seen geo/cell opt hang in the diagonalisation step using ELPA library.