Installation on Ubuntu Desktop
Ubuntu 22.04 onwards:
Using Intel oneAPI compilers
Setup the build:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DENABLE_TREXIO=yes
To run the code with Intel Compilers and MPI:
mpirun -np 24 champ/bin/vmc.mov1 -i input.inp -o output.out -e error
Using GNU compilers
Install the required packages:
sudo apt install gfortran openmpi-bin libopenmpi-dev gawk libblacs-mpi-dev liblapack-dev
Set-up the build:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpifort
Build:
cmake --build build -- -j2
To run in parallel:
mpirun -n 2 path_to_CHAMP/bin/vmc.mov1 -i vmc.inp -o vmc.out -e error