#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
# CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
# CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
# SUSE X.X, maybe some Red Hat distributions:
# this release should be fpp clean
# we now recommend fpp as preprocessor
# if this fails go back to cpp
#CPP_=fpp -f_com=no -free -w0 $*.F $*$(SUFFIX)
#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf charge density reduced in X direction
# wNGXhalf gamma point only reduced in X direction
# avoidalloc avoid ALLOCATE if possible
# PGF90 work around some for some PGF90 / IFC bugs
# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)
# tbdyn MD package of Tomas Bucko
#-----------------------------------------------------------------------
#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
# byterecl is strictly required for ifc, since otherwise
# the WAVECAR file becomes huge
#-----------------------------------------------------------------------
FFLAGS = -I//usr/usc/intel/15.0.2/mkl/include /usr/usc/intel/15.0.2/mkl/include/fftw -FR #-lowercase -assume byterecl
#FFLAGS = -I/usr/usc/intel/2013.1.039/mkl/include/fftw -FR
#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# -axK SSE1 optimization, but also generate code executable on all mach.
# xK improves performance somewhat on XP, and a is required in order
# to run the code on older Athlons as well
# -xW SSE2 optimization
# -axW SSE2 optimization, but also generate code executable on all mach.
# -tpp6 P3 optimization
# -tpp7 P4 optimization
#-----------------------------------------------------------------------
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# VASP works fastest with the libgoto library
# so that's what we recommend
#-----------------------------------------------------------------------
#IFC_LIB_PATH=/usr/usc/intel/15.0.2/composer_xe_2015.2.164/compiler/lib/intel64/
#MKL_PATH=/usr/usc/intel/15.0.2/composer_xe_2015.2.164/mkl/lib/intel64/
# mkl.10.0
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
#BLAS= -Wl,--start-group $(MKL_PATH)/libmkl_intel_lp64.a $(MKL_PATH)/libmkl_sequential.a $(MKL_PATH)/libmkl_core.a $(MKL_PATH)/libmkl_lapack95_lp64.a $(IFC_LIB_PATH)/libiomp5.a $(IFC_LIB_PATH)/libimf.a -Wl,--end-group -lpthread -lm
# options for linking, nothing is required (usually)
LINK =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
#FFT3D = fft3dfurth.o fft3dlib.o
# alternatively: fftw.3.1.X is slighly faster and should be used if available
FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
#=======================================================================
# MPI section, uncomment the following lines until
# general rules and compile lines
# presently we recommend OPENMPI, since it seems to offer better
# performance than lam or mpich
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi
#-----------------------------------------------------------------------
FC=mpif90
FCL=$(FC)
#-----------------------------------------------------------------------
# additional options for CPP in parallel version (see also above):
# NGZhalf charge density reduced in Z direction
# wNGZhalf gamma point only reduced in Z direction
# scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)
# avoidalloc avoid ALLOCATE if possible
# PGF90 work around some for some PGF90 / IFC bugs
# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)
# tbdyn MD package of Tomas Bucko
#-----------------------------------------------------------------------
# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o
# alternatively: fftw.3.1.X is slighly faster and should be used if available
FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
2） Build libdmy.a
Change directory to vasp.x.x.lib
Modify the makefile.linux_ifc_P4 Makefile to point to the correct Intel FORTRAN compiler.
FC=ifort
Run the following command from vasp.x.x.lib, using the Makefile for linux using the Intel compiler.
$make –f makefile.linux_ifc_P4
3） Build VASP
Change directory to vasp.x.x
Edit the makefile.linux_ifc_P4 to link with Intel® MKL libraries and change the Fotran compiler
Under FORTRAN and C++ compiler and linker part of the makefile
FC= mpiifort
CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-DCACHE_SIZE=32000 -DPGF90 -Davoidalloc -DNGZhalf \
-DMPI_BLOCK=64000 -Duse_collective -DscaLAPACK –DMKL_ILP64
Change the FORTRAN flags section as shown here.
FFLAGS = -FR -names lowercase -assume byterecl -I$(MKLROOT)/include/fftw
........
...
OFLAG=-O3 -xCORE-AVX2
.......
The -xCORE-AVX2 is for enabling vectorization for a Haswell Architecture. Please refer the Intel Compiler reference manual for architecture specific compiler flags, or you may use -xhost to enable the highest available SIMD instruction if you are building and running the VASP on the same platform.
Point to use Intel MKL libraries by modifying the MKL section as shown below: -mkl=cluster is an Intel compiler flag that to include Intel MKL libraries, that will link with Intel MKL BLAS, LAPACK, FFT, ScaLAPACK functions that are used in VASP.
MKLROOT=/opt/intel/composer_xe_2015/mkl
MKL_PATH=$(MKLROOT)/lib/intel64
....
.....
BLAS= -mkl=cluster
LAPACK=
......
.....
Comment out the existing FFT3D line, FFTW wrappers are integrated with the Intel MKL 10.2 onwards, and you do not need to specify the wrapper libs in the FFT3D line, and will be taken care of by -mkl=cluster flag mentioned above.
#FFT3D = fftdfurth.o fftdlib.o
FFT3D= fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
INCS = -I$(MKLROOT)/include/fftw
Since the -mkl=cluster, includes MKL ScaLAPACK libraries also, it is not required to mentioned the ScaLAPACK libs. Leave it as it is.
SCA=
Run the following command to build VASP.
$ make –f makefile.linux_ifc_P4
This will create the VASP executable in the current directory.
