FFLAGS = -O2 -ffree-line-length-none -fopenmp -fallow-argument-mismatch OFLAG = -O2 DEBUG = -O0 -g -fbounds-check
Testing
INCS = -I$(FFTW_ROOT)/include
Edit makefile.include to contain:
VASP requires external POTCAR files (PAW datasets) to run calculations. Create a dedicated directory to organize these components neatly: mkdir -p ~/vasp_pps/PAW_PBE,PAW_LDA,PAW_PW91 Use code with caution. vasp 5.4.4 installation
make std # Standard version (most common) make gam # Gamma-only version (for specific high-symmetry calculations) make ncl # Non-collinear version (for spin-orbit coupling calculations)
Add -D_OPENMP and -qopenmp to FFLAGS, set OMP_NUM_THREADS=2 or 4 . Use with MPI processes to reduce memory bandwidth contention. Use with MPI processes to reduce memory bandwidth contention
Set environment variables for compilers and libraries. Example for Intel+MKL+OpenMPI: export FC=mpif90 (MPI Fortran wrapper) export CC=mpicc export F90=mpif90 export MKLROOT=/opt/intel/mkl export FFTW_ROOT=/path/to/fftw
VASP 5.4.4 uses a template-based configuration system. You must copy a template from the directory to the root as makefile.include Knowledge Base: Anvil User Guide: Build your own VASP 5 You must copy a template from the directory