Installation of libXC on Snellius supercomputer

Snellius is the Dutch National supercomputer with 14 petaflop/s computing power, hosted at SURF Amsterdam. The system facilitates scientific research carried out in many Universities, independent research institutes, governmental organizations, and private companies in the Netherlands.

The libXC library is a library of exchange-correlation functionals for density-functional theory. It is used by many quantum chemistry and materials science codes. In this post, we will install the latest version of the libXC library on the Snellius supercomputer optimized for the AMD EPYC processors.

Load Modules and set the environment:

module load 2022
module load intel/2022a

We will use CMake to build and install the libXC library.

cmake -H. -Bobjdir \
-DCMAKE_INSTALL_PREFIX=/library/location \
-DCMAKE_C_COMPILER=icc \
-DCMAKE_C_FLAGS="-O2 -xHost"  \
-DBUILD_SHARED_LIBS=ON

cd objdir && make
make test
make install