Vasp: 5.4.4 Installation

For newer versions of gfortran (gcc-10 and higher), you may need to add -fallow-argument-mismatch to FFLAGS to prevent compilation errors when using certain libraries.

tar -zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 gunzip ../patch.5.4.4.16052018.gz patch -p0 < ../patch.5.4.4.16052018 Use code with caution. 2. Configure the makefile.include

OBJECTS = vaspwfc.o vasplib.o fileio.o metric.o \ ... INCS = -I$(MKLROOT)/include/fftw Use code with caution. Step 4: Compiling VASP

module load intel/2023.0 mkl/2023.0 export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

mkdir -p $HOME/vasp_build cd $HOME/vasp_build tar -zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 Use code with caution. Step 2: Selecting and Modifying the Makefiles vasp 5.4.4 installation

FC = mpif90 FCL = mpif90 CC = mpicc CXX = mpicxx

: Improved GPU port performance and support for PGI compilers VASP - Vienna Ab initio Simulation Package Architecture

export OMP_NUM_THREADS=2 mpirun -np 16 vasp_std # 16 MPI ranks, each with 2 OpenMP threads

Unpack the source code and apply any available bug fixes or patches. tar -zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 # If you have a patch file: For newer versions of gfortran (gcc-10 and higher),

For full performance, it's beneficial to build the Intel MKL interface library for FFTW:

VASP can be built in three different versions. It is best to build all of them: The standard complex version (for most calculations).

For modern systems utilizing the Intel toolchain (Compilers and MKL), copy the standard Intel template: cp arch/makefile.include.linux_intel ./makefile.include Use code with caution. Modifying the makefile.include

VASP uses a centralized configuration file named makefile.include to manage compiler flags and library paths. Copy the template that matches your system architecture and toolchain. Step 4: Compiling VASP module load intel/2023

This produces three executables in the bin/ directory:

Specialized recipes for grand supercomputers long forgotten.

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.