command to build the binaries. You can build all versions at once or individually. Purdue University : Builds all three main binaries ( : Builds the standard version for bulk systems. : Builds the Gamma-point only version for large supercells. : Builds the non-collinear version for spin-orbit coupling. Purdue University Knowledge Base: Anvil User Guide: Build your own VASP 5
# Compilers & Linkers FC = mpif90 FCL = mpif90 CC = gcc CXX = g++ # Optimization flags FFLAGS = -ffree-form -ffree-line-length-none -w # BLAS and LAPACK mapping BLAS = -lblas LAPACK = -llapack BLACS = SCALAPACK = -lscalapack-openmpi $(BLACS) # FFTW library mapping OBJECTS_O1 += fftw3d.o fftw3d_gpu.o fftmpiw.o INCS += -I/usr/include LLIBS += -lfftw3 -lfftw3_mpi Use code with caution.
However, installing VASP is notoriously non-trivial. It requires a deep understanding of Fortran compilers, mathematical libraries, MPI parallelism, and the specific hardware architecture of your machine. This article provides a complete, battle-tested guide to compiling VASP 5.4.4 from source, covering everything from prerequisites to post-installation validation. vasp 5.4.4 installation
Prepare your installation directory and extract the source archive.
Example minimal Intel+MKL build snippet (illustrative) command to build the binaries
Key makefile.include parameters and options
Before compiling, ensure your system has the required compilers and numerical libraries. VASP 5.4.4 typically requires: : Fortran (e.g., ) and C/C++. MPI Implementation : Required for parallel execution (e.g., or OpenMPI). Numerical Libraries : BLAS, LAPACK, ScaLAPACK, and FFTW (often provided by Purdue University : Builds the Gamma-point only version for large supercells
You need a few tools before you start. Make sure your system has these ready.
Open the makefile.include file with a text editor like nano or vim . You may need to change the paths to match your system.
To speed up the compilation process on multi-core systems, use the parallel make flag (e.g., make -j4 all ).
: You must buy a license from the official VASP team. You will get a file named vasp.5.4.4.tar.gz .