OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o PREC_F77 = -fdefault-real-8 -fdefault-double-8
FREE = -free -names lowercase
sudo apt update sudo apt install build-essential gfortran wget perl libssl-dev For RHEL/CentOS: vasp 5.4.4 installation
FC = mpiifort FCL = mpiifort
mkdir ~/vasp_test cd ~/vasp_test cp ../vasp.5.4.4/vasp_std . Copy example input files from the VASP tarball testsuite/ : OBJECTS = fftmpiw
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 : add to INCAR :