NPAR = 4 # Number of bands groups (tune) LPLANE = .TRUE. # Planar FFT decomposition Example run_vasp.slurm script for a cluster:
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.). vasp 5.4.4 installation
sudo apt update sudo apt install build-essential gfortran wget perl libssl-dev For RHEL/CentOS: NPAR = 4 # Number of bands groups (tune) LPLANE =
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) USE_ACCEL = no sudo apt update sudo apt install build-essential gfortran
DEBUG = -O0 -g -traceback MKLROOT = /opt/intel/oneapi/mkl/latest MKL_INC = -I$(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
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o PREC_F77 = -fdefault-real-8 -fdefault-double-8