Performance analysis of CP2K 2.6 vs 2.7

Andreas Glöss andreas... at
Mon Jun 29 07:44:03 UTC 2015

Hi Abhishek,

I just had a quick look at your outputs. You are not using the same number 
of MPI ranks for your experiment (Total number of message passing 
processes: 128/121), maybe some default was changed?
Even thought the larger, non-square number of MPI ranks is not optimal for 
MPI performance, it might improve local multiplications and pdsyevd due to 
smaller data portions.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list