Plumed¶

To download, configure, build, and install Plumed 2.x (CP2K requires Plumed2), one may proceed as shown below. See also How to compile CP2K with Plumed.

wget --content-disposition --no-check-certificate https://github.com/plumed/plumed2/archive/v2.8.0.tar.gz
tar xvf plumed2-2.8.0.tar.gz
cd plumed2-2.8.0

wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
chmod +x configure-get.sh
./configure-get.sh plumed

Please make the intended compiler available on the command line. For instance, many HPC centers rely on module load.

source /opt/intel/compilers_and_libraries_2020.4.304/linux/bin/compilervars.sh intel64

Note: Please make the "python" command available, which may point to Python2 or Python3. For example, create a bin directory at $HOME (mkdir -p ${HOME}/bin), and create a symbolic link to either Python2 or Python3 (e.g., ln -s /usr/bin/python3 ${HOME}/bin/python).

For example, to configure and make for an Intel Xeon Scalable processor ("SKX"):

make distclean
./configure-plumed-skx.sh
make -j; make install

References¶

https://github.com/plumed/plumed2/releases/latest
https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2o-plumed-optional-enables-various-enhanced-sampling-methods
https://www.cp2k.org/howto:install_with_plumed
https://www.plumed.org/