[CP2K-user] Installation CP2K

[Travis]

Hi,

Not sure about your first method, the most recent conda-forge cp2k packages 
only have psmp in bin/. But in the second method, you don't request to 
install the psmp version just popt and pdbg.

-T

On Tuesday, June 15, 2021 at 11:52:34 AM UTC-4 el... at gmail.com wrote:

>
> Dear cp2k community,
>
> I installed the cp2k under our three clusters and every time I don't get 
> executable file "cp2k.psmp" to use it.  Even though, I run my calculations 
> by using "cp2k.popt", however, these calculations is very slow and I don't 
> see any difference if I use multi node comparing single node.  How to 
> install the executable file "psmp"?   
>
> Hint:  Our cluster has  more than 50 nodes and each node has 64 CPU. 
> Please check my installation steps in two different clusters: 
>
> #### 1st way ########
> conda create --name cp2k
> conda activate cp2k
> conda install -c conda-forge cp2k
> conda install -c conda-forge/label/cf202003 cp2k
> conda update -n base -c defaults conda
>
> #### 2nd way ######## 
>
> source /opt/intel/bin/ifortvars.sh intel64
>  
> wget 
> https://github.com/cp2k/cp2k/releases/download/v5.1.0/cp2k-5.1.tar.bz2
> tar xvf cp2k-5.1.tar.bz2
> cd cp2k-5.1/tools/toolchain/
> ./install_cp2k_toolchain.sh --install-all --with-mkl=system
>
> cd ~
> cp /root/cp2k-5.1/tools/toolchain/install/arch/* cp2k-5.1/arch/
> source /root/cp2k-5.1/tools/toolchain/install/setup
>  
> cd cp2k-5.1
> make -j 28 ARCH=local VERSION="sopt sdbg ssmp popt pdbg "
>
>
> Best,
> Esam
>
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