Vasp 5.4.4 Installation -

LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) USE_ACCEL = no

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

#!/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 vasp 5.4.4 installation

FREE = -free -names lowercase

NPAR = 4 # Number of bands groups (tune) LPLANE = .TRUE. # Planar FFT decomposition Example run_vasp.slurm script for a cluster: LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) USE_ACCEL = no

cp ~/software/vasp.5.4.4/testsuite/tests/si_base/POSCAR . cp ~/software/vasp.5.4.4/testsuite/tests/si_base/INCAR . cp ~/software/vasp.5.4.4/testsuite/tests/si_base/KPOINTS . cp ~/software/vasp.5.4.4/testsuite/tests/si_base/POTCAR_Si . mv POTCAR_Si POTCAR Run on 4 cores:

export OMP_NUM_THREADS=2 mpirun -np 16 vasp_std # 16 MPI ranks, each with 2 OpenMP threads Adjust for your node's core count. Ensure your makefile.include uses fft3dlib.o from VASP’s own library, not generic FFTW. The template above already uses the optimized internal FFT. 3. Memory optimization For large systems (>100 atoms), add to INCAR : cp ~/software/vasp

FC = mpiifort FCL = mpiifort