Vasp 5.4.4 Installation Page

Feature: VASP 5.4.4 Installation Guide

Target audience: Computational chemists, materials scientists, HPC users
Prerequisites: Linux (CentOS/RHEL/Ubuntu), Intel or GNU compilers, MPI, basic command-line knowledge

Extract source
tar -xzf vasp.5.4.4.tar.gz -C $HOME/vasp/5.4.4 vasp 5.4.4 installation

1. Fortran Compiler: VASP 5.4.4 is written in Fortran 90/95 (with some F2003). Intel ifort (classic, not LLVM-based ifx) is the gold standard. GNU gfortran (≥ 6.0) works but often yields 10-20% slower performance.
2. MPI Implementation: VASP is a parallel code. Intel MPI, OpenMPI (≥ 2.0), or MPICH. Critical: The MPI wrapper (mpif90, mpirun) must use the same Fortran compiler you intend for VASP.
3. Math Libraries:

   ls ../vasp_std, gam, ncl
   

   Are you compiling on a specific HPC cluster or a personal workstation? Installing VASP.6.X.X - VASP Wiki Feature: VASP 5

   Customization: Edit the makefile.include file to point to the exact paths of your libraries (MKL, FFTW, etc.) and set precompiler options (e.g., -Duse_shmem for shared memory). 4. Compilation Fortran Compiler: VASP 5

   sudo apt install make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev Use code with caution. Copied to clipboard VASP - Vienna Ab initio Simulation Package 2. Extract Source and Apply Patches Download the source package ( vasp.5.4.4.tar.gz ) and any required patches from the official portal. Extract the archive tar -zxvf vasp.5.4.4.tar.gz Apply patches (if applicable):