Vasp 5.4.4 Installation

VASP 5.4.4 requires you to specify the FFTW library path.

Example for Intel MKL linking:

MKL_PATH = /opt/intel/compilers_and_libraries/linux/mkl
FFTW_PATH = $(MKL_PATH)/interfaces/fftw3x
BLAS = -L$(MKL_PATH)/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
LAPACK =
SCALAPACK = $(MKL_PATH)/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group $(MKL_PATH)/lib/intel64/libmkl_intel_lp64.a $(MKL_PATH)/lib/intel64/libmkl_core.a $(MKL_PATH)/lib/intel64/libmkl_sequential.a -Wl,--end-group -lm
 vasp 5.4.4 installation

make gam          # Gamma-point only version – faster for large systems
make ncl          # Non-collinear magnetism / spin-orbit coupling

LLIBS = -mkl=parallel

Key flags explained:

Compile once with profiling flags (-prof-gen for Intel), run a short benchmark, then recompile with -prof-use. This can yield 5-10% speedups.