Makefile.include.intel: Difference between revisions
(Created page with "{{DISPLAYTITLE:makefile.include.intel}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \...") |
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| Line 8: | Line 8: | ||
-Davoidalloc \ | -Davoidalloc \ | ||
-Dvasp6 \ | -Dvasp6 \ | ||
-Dtbdyn \ | -Dtbdyn \ | ||
-Dfock_dblbuf | -Dfock_dblbuf | ||
| Line 15: | Line 14: | ||
FC = mpiifort | FC = mpiifort | ||
FCL = mpiifort | FCL = mpiifort | ||
FREE = -free -names lowercase | FREE = -free -names lowercase | ||
| Line 21: | Line 20: | ||
FFLAGS = -assume byterecl -w | FFLAGS = -assume byterecl -w | ||
OFLAG = -O2 | OFLAG = -O2 | ||
OFLAG_IN = $(OFLAG) | OFLAG_IN = $(OFLAG) | ||
DEBUG = -O0 | DEBUG = -O0 | ||
# For what used to be vasp.5.lib | # For what used to be vasp.5.lib | ||
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 41: | Line 36: | ||
# For the parser library | # For the parser library | ||
CXX_PARS = icpc | CXX_PARS = icpc | ||
LLIBS = -lstdc++ | |||
## | ## | ||
| Line 50: | Line 46: | ||
# When compiling on the target machine itself, change this to the | # When compiling on the target machine itself, change this to the | ||
# relevant target when cross-compiling for another architecture | # relevant target when cross-compiling for another architecture | ||
FFLAGS += | VASP_TARGET_CPU ?= -xHOST | ||
FFLAGS += $(VASP_TARGET_CPU) | |||
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK) | # Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK) | ||
| Line 56: | Line 53: | ||
FCL += -qmkl=sequential | FCL += -qmkl=sequential | ||
MKLROOT ?= /path/to/your/mkl/installation | MKLROOT ?= /path/to/your/mkl/installation | ||
LLIBS | LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 | ||
INCS =-I$(MKLROOT)/include/fftw | INCS =-I$(MKLROOT)/include/fftw | ||
# HDF5-support (optional but strongly recommended) | # HDF5-support (optional but strongly recommended, and mandatory for some features) | ||
#CPP_OPTIONS+= -DVASP_HDF5 | #CPP_OPTIONS+= -DVASP_HDF5 | ||
#HDF5_ROOT ?= /path/to/your/hdf5/installation | #HDF5_ROOT ?= /path/to/your/hdf5/installation | ||
| Line 69: | Line 66: | ||
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation | #WANNIER90_ROOT ?= /path/to/your/wannier90/installation | ||
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier | #LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier | ||
# For machine learning library vaspml (experimental) | |||
#CPP_OPTIONS += -Dlibvaspml | |||
#CPP_OPTIONS += -DVASPML_USE_CBLAS | |||
#CPP_OPTIONS += -DVASPML_USE_MKL | |||
#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3 | |||
#CXX_ML = mpiicpc -cxx=icpx | |||
#CXXFLAGS_ML = -O3 -std=c++17 -Wall | |||
#INCLUDE_ML = | |||
</pre> | </pre> | ||
---- | |||
[[makefile.include]] | |||
[[Category:VASP]] | |||
[[Category:Installation]] | |||
Latest revision as of 13:23, 18 December 2024
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Dtbdyn \
-Dfock_dblbuf
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort
FCL = mpiifort
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
# 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
VASP_TARGET_CPU ?= -xHOST
FFLAGS += $(VASP_TARGET_CPU)
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl=sequential
MKLROOT ?= /path/to/your/mkl/installation
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS =-I$(MKLROOT)/include/fftw
# HDF5-support (optional but strongly recommended, and mandatory for some features)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(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 machine learning library vaspml (experimental)
#CPP_OPTIONS += -Dlibvaspml
#CPP_OPTIONS += -DVASPML_USE_CBLAS
#CPP_OPTIONS += -DVASPML_USE_MKL
#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3
#CXX_ML = mpiicpc -cxx=icpx
#CXXFLAGS_ML = -O3 -std=c++17 -Wall
#INCLUDE_ML =