CP2K 4.1 versus CP2K 2.1

Alfio Lazzaro alfio.... at gmail.com
Tue Mar 28 08:55:15 UTC 2017

I have just noticed this other email (I have replied to the other email).
Here I just want to add that Intel Xeon is a x86-64 architecture (Intel 
uses Intel 64). IA64 is the Intel Itanium. Therefore, please us the x86-64 
arch file.
Then, have you tried to compile CP2K 4.1 with the same CP2K 2.1 libraries 
(or vice versa)?


Il giorno domenica 26 marzo 2017 14:10:35 UTC+2, jim wang ha scritto:
> Hi !
> I am a novice in cp2k and ab initio molecular dynamics. Recently I tried 
> compiling an up-to-date version of CP2K, that is CP2K 4.1, and runned a few 
> geometry optimization jobs using it with openmpi-2.0.0. I found that the 
> 4.1 version with openmpi-2.0.0 is much too slower than the old 2.1 version, 
> which means the former takes as much time as 3 or 4 times to finish an 
> exactly same jobs using one node with same processor number. 
> Here is my compilation configuration for CP2k 4.1 and 2.1.
> CP2K 4.1:
> using: intel mkl 2015 version, fftw-3.3.4, openmpi-2.0.0, intel fortran 
> compiler 2015
> CP2k 2.1:
> using: intel mkl 2013 version, fftw-3.3.4, openmpi-1.6.5, intel fortran 
> compiler 2013
> The compilation optimization is referred to the ARCH file 
> Linux-ia64-intel.popt provided by cp2k package because out cluster is using 
> intel Xeon platform. The compilation is parallelled using 8 cores with 
> openmpi.
> Can anybody who had experience of using both new and older version of CP2K 
>  share me with their performace differences?
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