Makefile.include.intel ompi mkl omp: Difference between revisions

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FC          = mpif90 -qopenmp
FC          = mpif90 -qopenmp
FCL        = mpif90 -lstdc++
FCL        = mpif90


FREE        = -free -names lowercase
FREE        = -free -names lowercase
Line 22: Line 22:
FFLAGS      = -assume byterecl -w
FFLAGS      = -assume byterecl -w


OFLAG      = -O2  
OFLAG      = -O2
OFLAG_IN    = $(OFLAG)
OFLAG_IN    = $(OFLAG)
DEBUG      = -O0  
DEBUG      = -O0


OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
Line 33: Line 33:
CPP_LIB    = $(CPP)
CPP_LIB    = $(CPP)
FC_LIB      = $(FC)
FC_LIB      = $(FC)
CC_LIB      = icc  
CC_LIB      = icc
CFLAGS_LIB  = -O
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1  
FFLAGS_LIB  = -O1
FREE_LIB    = $(FREE)
FREE_LIB    = $(FREE)


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# For the parser library
# For the parser library
CXX_PARS    = icpc
CXX_PARS    = icpc
LLIBS      = -lstdc++


##
##
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FCL        += -qmkl
FCL        += -qmkl
MKLROOT    ?= /path/to/your/mkl/installation
MKLROOT    ?= /path/to/your/mkl/installation
LLIBS       = -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
LLIBS     += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
INCS        =-I$(MKLROOT)/include/fftw
INCS        =-I$(MKLROOT)/include/fftw


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# For the fftlib library (experimental)
# For the fftlib library (experimental)
#CPP_OPTION += -Dsysv
#CPP_OPTION += -Dsysv
#FCL        = mpif90 fftlib.o -lstdc++ -qmkl
#FCL        = mpif90 fftlib.o -qmkl
#CXX_FFTLIB  = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#CXX_FFTLIB  = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS      += fftlib
#LIBS      += fftlib
</pre>
</pre>
----
[[makefile.include]]
[[Category:VASP]]
[[Category:Installation]]

Latest revision as of 14:57, 6 February 2024

# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
              -DscaLAPACK \
              -DCACHE_SIZE=4000 \
              -Davoidalloc \
              -Dvasp6 \
              -Duse_bse_te \
              -Dtbdyn \
              -Dfock_dblbuf \
              -D_OPENMP

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

FC          = mpif90 -qopenmp
FCL         = mpif90

FREE        = -free -names lowercase

FFLAGS      = -assume byterecl -w

OFLAG       = -O2
OFLAG_IN    = $(OFLAG)
DEBUG       = -O0

OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += 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
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1
FREE_LIB    = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS    = icpc
LLIBS       = -lstdc++

##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##

# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
FFLAGS     += -xHOST

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL        += -qmkl
MKLROOT    ?= /path/to/your/mkl/installation
LLIBS      += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
INCS        =-I$(MKLROOT)/include/fftw

# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
#LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS       += -I$(HDF5_ROOT)/include

# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS    += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

# For the fftlib library (experimental)
#CPP_OPTION += -Dsysv
#FCL         = mpif90 fftlib.o -qmkl
#CXX_FFTLIB  = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS       += fftlib

makefile.include