Compiling VASP-5.4.4 with Intel MPI-5.0.3

Details Information can be taken from Installing VASP from VASPwiki. This for CPU Compilation

Activate the Intel Compilers/ Intel MPI Environment. In your .bashrc

source /usr/local/intel_2015/parallel_studio_xe_2015/bin/psxevars.sh intel64
source /usr/local/intel_2015/impi/5.0.3.049/bin64/mpivars.sh intel64
source /usr/local/intel_2015/composerxe/bin/compilervars.sh intel64
source /usr/local/intel_2015/mkl/bin/mklvars.sh intel64
MKLROOT=/usr/local/intel_2015/mkl

At the installation base of vasp.5.4.4 base

# cp arch/makefile.include.linux_intel ./makefile.include

For Linking against Intel-MPI Libraries. Edit makefile.include.linux_intel

# vim makefile.include.linux_intel
MKL_PATH = $(MKLROOT)/lib/intel64
BLACS = -lmkl_blacs_intelmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)

For Linking Intel MKL Wrapper of fftw at makefile.include.linux_intel

OBJECTS= fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
         $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a
INCS=-I$(MKLROOT)/include/fftw

Make the files

# make all

If you wish to build the standard, gamma, non-collinear individually, you should make as below

# make std
# make gam
# make ncl

The vasp binary of standard, gamma-only, and non-collinear version of VASP can be found in the bin folder of vasp

vasp_gam vasp_ncl vasp_std

Making ISO using mkisofs

mkisofs is a wonderful utility to generate ISO images. To generate a compatible ISO images on a disc which are readable everywhere, consider the following commands

# mkisofs -rdlJ -o disc_directory_image.iso directory/

-r : “Rock Ridge” format is enabled to allow long filenames on UNIX systems
-J : allow long filenames on Windows Systems
-l : Allow full 31-character filenames.
-d : Do not append a period to files that do not have one which violate ISO9660