[CP2K-user] Installation CP2K

[Esam Elkandro]

Hi Travis and thanks for your help. 

I have already installed "psmp" and it only works under single node. I 
tried increasing the number of processors, but it does not work and I 
thought something was wrong during the installation. 

On Tuesday, June 15, 2021 at 12:22:28 PM UTC-5 Travis wrote:

> 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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