how to compile CP2K in ubuntu

[celio angel]

Dear all user of CP2K, how can i compile a file of cp2k in ubuntu in parralel mode.what is the commod line.
Thank you

[Tianshu Jiang in Beijing]

 make  -j  8  ARCH=Linux-x86-64-intel-host  VERSION=popt

Choose a version you need, there exists 4 different versions. sopt ssmp popt psmp. And choose a compiler ,GNU or Intel.

在 2018年4月9日星期一 UTC+8上午6:24:55，celio angel写道：

[Alfio Lazzaro]

First of all, make sure you have the proper library installed on your system (e.g. BLAS, SCALAPACK, FFTW).

Then, you can follow the instructions here:

https://www.cp2k.org/howto:compile

As Tianshu Jiang, you can take an existing arch file (in the arch directory) and modify for your need.

A second option, which can be easier for installing CP2K, is to use the toolchain:

https://www.cp2k.org/_media/events:2016_summer_school:building_cp2k.pdf

Finally, you might also consider that CP2K is part of the Ubuntu packages:

https://packages.ubuntu.com/search?keywords=cp2k

Alfio

[celio angel]

Thank you so much for the reply.yes i have installed all library and the installation it's ok. when i want to doing a test on 16 threads using the version popt
is this command are corect or what do you should me doing
cp2k.popt  n=16  input.inp output.out

[Alfio Lazzaro]

I'm not sure I understood your question... You compiled CP2K with MPI, therefore you have to run it as a MPI application:

mpirun -n 16 cp2k.popt -i input.inp -o output.out

Is this what you want?

Alfio