[CP2K-user] Installation CP2K

Jeff Terstriep jeff.t... at gmail.com
Tue Jun 22 20:23:58 UTC 2021

You only want to use the 'conda install -c conda-forge cp2k' command. The 
second conda install using the label installs the much older cp2k 6.1.

That said, cp2k installs the single-node version. If you want cp2k.psmp 
using MPI, install with 'conda install -c conda-forge 
cp2k=8.2.0=py38_openmpi_1'. Search anaconda.org for cp2k and look under the 
files tab to see the latest version and build data.


On Tuesday, June 15, 2021 at 10:52:34 AM UTC-5 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210622/da725e2a/attachment.htm>

More information about the CP2K-user mailing list