For information, do take a look at VASP – Install VASP.6.X.X

VASP support several compilers. But we will be focusing on Nvidia hpcx only for this blog. To compile Nvidia hpcx, do take a look at Installing and using Mellanox HPC-X Software Toolkit

You may want to use Nvida hpcx. You may want to module use

export HPCX_HOME=/usr/local/hpcx-v2.15-gcc-MLNX_OFED_LINUX-5-redhat8-cuda12-gdrcopy2-nccl2.17-x86_64
module use $HPCX_HOME/modulefiles

----------------- /usr/local/hpcx-v2.15 --------------------------------------------
hpcx  hpcx-debug  hpcx-debug-ompi  hpcx-mt  hpcx-mt-ompi  hpcx-ompi  hpcx-prof  hpcx-prof-ompi  hpcx-stack

You can untar the VASP.6.3.3. and potpaw_PBE.54

% tar -xvf vasp.6.3.0.tar
% tar -xvf potpaw_PBE.54.tar 

At the installation base of vasp.6.3.0 base

% cp arch/makefile.include.gnu_ompi_mkl_omp ./makefile.include

You will need the latest GNU GCC-10 or the latest for a successful compile. I compiled with GCC-12.3. You may want to take a look at Compiling GCC 12.1.0 on Rocky Linux 8.5

If you are using OneAPI Intel MKL, you can use module use after compilation. It will not be covered in this write-up. But you can:

% module use /usr/local/intel/2023.1/modulefiles

Finally,

% module load mkl/latest
% module load gnu/gcc-12.3
% module load hpcx
% make veryclean
% make DEPS=1 -j

.....
.....
make[2]: Leaving directory '/usr/local/vasp/vasp.6.3.0/build/std'
make[1]: Leaving directory '/usr/local/vasp/vasp.6.3.0/build/std'

In the bin directory, you should see vasp_gam vasp_ncl vasp_std