VASP make

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The latest VASP uses makefile.include to set up compiler options/flags. Here is one example makefile.include file that was used to build VASP with OpenMPI on HiPerGator. Before compiling, you need to load intel and openmpi modules.

makefile.include for VASP 5

# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
             -DnoAugXCmeta \
             -DPGF90 \
             -DMPI -DMPI_BLOCK=8000 \
             -Duse_collective \
             -DCACHE_SIZE=4000 \
             -Davoidalloc \
             -Duse_bse_te \
             -Dtbdyn \
             -Duse_shmem 

CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC         = mpif90 -msse3 -axcore-avx2,core-avx-i
FCL        = mpif90 -mkl

FREE       = -free -names lowercase

FFLAGS     = -assume byterecl -w
OFLAG      = -O2 -msse3 -axcore-avx2,core-avx-i 
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

INCS       =-I$(MKLROOT)/include/fftw

#LAPACK     = -lmkl_scalapack_lp64
BLACS      = -lmkl_blacs_openmpi_lp64
#SCALAPACK  = $(LAPACK) $(BLACS)
BLAS       = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
FFTLIB     = -lfftw3xf

#OBJECTS    = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o
OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \

LLIBS      = -L$(HPC_MKL_LIB) $(BLAS) 

OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB    = $(CPP)
FC_LIB     = $(FC)
CC_LIB     = icc -msse3 -axcore-avx2,core-avx-i
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB   = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# For the parser library
CXX_PARS   = icpc

LIBS       += parser
LLIBS      += -Lparser -lparser -lstdc++

# Normally no need to change this
SRCDIR     = ../../src
BINDIR     = ../../bin