[CP2K:9911] Re: Regarding running CP2K

Dilip H N cy16f0... at nitk.edu.in
Thu Jan 25 04:38:23 UTC 2018

Hello Sir,
The cp2k installed in our cluster is 5.1 version, which is installed using
open mpi and compiled with gcc compiler.

Thank you.

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On Thu, Jan 25, 2018 at 2:46 AM, Alfio Lazzaro <alfio.... at gmail.com>

> 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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With Best Regards,

Ph.D Student
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