Vasp 5.4.4 Installation -

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

sudo apt update sudo apt install build-essential gfortran wget perl libssl-dev For RHEL/CentOS:

FFLAGS = -assume byterecl -w -O2 -xHost OFLAG = -O2 OFLAG_IN = $(OFLAG) vasp 5.4.4 installation

# Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 \ -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6_memory \ -Duse_bse_te \ -Dtbdyn_casl \ -Duse_shmem CPP = fpp -f_com=no -free -w0 $ $(FUFFIX) $ $(SUFFIX) $(CPP_OPTIONS)

ls ../vasp_std, gam, ncl Quick test with a simple NaCl calculation Create a test directory: INCS = $(MKL_INC) LIBS = $(MKL_LIB) sudo apt

#!/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

LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) USE_ACCEL = no vasp 5.4.4 installation

FREE = -free -names lowercase