Regarding running CP2K

[Alfio Lazzaro]

Dear ...
I'm not sure I have understood your question... Do you have a compiled 
version of CP2K and you want to run it? If so, then it depends on how it is 
compiled... For a static linking, you probably don't need any Intel 
compiler. If you mean to install a new version of CP2K on your cluster, 
then you can use GNU compiler. Take a look at

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

As example of arch file for the compilation, you can take a look at the 
files we use for testing CP2K, e.g. 

https://www.cp2k.org/static/regtest/trunk/uzh-opt5/Linux_gnu-4.9.2_mkl-11.2.1.popt.out

The arch file is at the top of the log.

Cheers,

Alfio


Il giorno mercoledì 24 gennaio 2018 06:49:35 UTC+1, cy16... at nitk.edu.in 
ha scritto:
>
> Hello all,
>
> 1) I have a doubt, Is Intel compiler necessary/required to run the cp2k 
> since it is a licensed version..?? but we have open mpi installed in our 
> cluster...
> Actually, i am referring to the file 
> http://portal.hpcwales.co.uk/wordpress/wp-content/uploads/2017/07/Lab_Worksheet_CP2K_SLURM.pdf 
> , where in page 2 it has stated that example files are also given. but i am 
> unable to understand this..
>
> Any suggestions are highly appreciated...  
>
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