Makefile.include.intel ompi mkl omp: Difference between revisions
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FC = mpif90 -qopenmp | FC = mpif90 -qopenmp | ||
FCL = mpif90 | 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 = $(FREE) | ||
| Line 42: | Line 42: | ||
# For the parser library | # For the parser library | ||
CXX_PARS = icpc | CXX_PARS = icpc | ||
LLIBS = -lstdc++ | |||
## | ## | ||
| Line 57: | Line 58: | ||
FCL += -qmkl | FCL += -qmkl | ||
MKLROOT ?= /path/to/your/mkl/installation | MKLROOT ?= /path/to/your/mkl/installation | ||
LLIBS | LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 | ||
INCS =-I$(MKLROOT)/include/fftw | INCS =-I$(MKLROOT)/include/fftw | ||
| Line 73: | Line 74: | ||
# For the fftlib library (experimental) | # For the fftlib library (experimental) | ||
#CPP_OPTION += -Dsysv | #CPP_OPTION += -Dsysv | ||
#FCL = mpif90 fftlib.o | #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