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
Hi! Thanks for the manual, it works perfectly 🙂
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