Vasp 5.4.4 Installation Online

FFLAGS = -assume byterecl -w -O2 -xHost OFLAG = -O2 OFLAG_IN = $(OFLAG)

#!/bin/bash #SBATCH --job-name=VASP #SBATCH --nodes=2 #SBATCH --ntasks-per-node=16 #SBATCH --cpus-per-task=2 #SBATCH --time=48:00:00 module load intel/2023.0 mkl/2023.0 export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o PREC_F77 = -fdefault-real-8 -fdefault-double-8 vasp 5.4.4 installation

INCS = $(MKL_INC) LIBS = $(MKL_LIB)

Introduction: Why VASP 5.4.4 Still Matters VASP (Vienna Ab initio Simulation Package) is one of the most widely used software packages for electronic structure calculations and quantum-mechanical molecular dynamics. While newer versions (5.4.4+, 6.x) exist, version 5.4.4 remains a popular "stable classic" – robust, extensively benchmarked, and compatible with a vast ecosystem of post-processing tools (VASPKIT, VESTA, p4vasp, etc.). FFLAGS = -assume byterecl -w -O2 -xHost OFLAG

mkdir ~/vasp_test cd ~/vasp_test cp ../vasp.5.4.4/vasp_std . Copy example input files from the VASP tarball testsuite/ :

DEBUG = -O0 -g -traceback MKLROOT = /opt/intel/oneapi/mkl/latest MKL_INC = -I$(MKLROOT)/include MKL_LIB = -L$(MKLROOT)/lib/intel64 -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_ilp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -lm -ldl Copy example input files from the VASP tarball

NPAR = 4 # Number of bands groups (tune) LPLANE = .TRUE. # Planar FFT decomposition Example run_vasp.slurm script for a cluster: