Makefile.include.fujitsu a64fx omp: Difference between revisions
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| Line 8: | Line 8: | ||
-Davoidalloc \ | -Davoidalloc \ | ||
-Dvasp6 \ | -Dvasp6 \ | ||
-Dtbdyn \ | -Dtbdyn \ | ||
-Dfock_dblbuf \ | -Dfock_dblbuf \ | ||
-D_OPENMP | -D_OPENMP | ||
CPP = | CPP = frt -Ccpp -E $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX) | ||
# N.B.: to cross-compile for A64FX on X86_64 replace mpifrt, frt, fcc, and FCC | # N.B.: to cross-compile for A64FX on X86_64 replace mpifrt, frt, fcc, and FCC | ||
# by mpifrtpx, frtpx, fccpx, and FCCpx, respectively. | # by mpifrtpx, frtpx, fccpx, and FCCpx, respectively. | ||
FC = mpifrt -Kopenmp,simd_nouse_multiple_structures -X03 | FC = mpifrt -Kopenmp,simd_nouse_multiple_structures -X03 | ||
FCL = mpifrt - | FCL = mpifrt -Kfz,openmp,simd_nouse_multiple_structures | ||
FREE = | FREE = | ||
| Line 26: | Line 25: | ||
OFLAG_IN = $(OFLAG) | OFLAG_IN = $(OFLAG) | ||
DEBUG = -O0 -g | DEBUG = -O0 -g | ||
OFLAG_1 = -O1 | OFLAG_1 = -O1 | ||
OFLAG_2 = -O2 | OFLAG_2 = -O2 | ||
OFLAG_3 = -Kfast | OFLAG_3 = -Kfast | ||
OBJECTS_O1 += minimax_dependence.o | |||
OBJECTS_O1 += minimax_dependence | OBJECTS_O2 += nonl.o vdw_nl.o | ||
OBJECTS_O2 += | |||
# For what used to be vasp.5.lib | # For what used to be vasp.5.lib | ||
| Line 38: | Line 36: | ||
FC_LIB = frt -Ksimd_nouse_multiple_structures | FC_LIB = frt -Ksimd_nouse_multiple_structures | ||
CC_LIB = fcc -Nclang | CC_LIB = fcc -Nclang | ||
CFLAGS_LIB = -O3 | CFLAGS_LIB = -O3 | ||
FFLAGS_LIB = $(OFLAG) | FFLAGS_LIB = $(OFLAG) | ||
FREE_LIB = $(FREE) | FREE_LIB = $(FREE) | ||
| Line 46: | Line 44: | ||
# For the parser library | # For the parser library | ||
CXX_PARS = FCC -Nclang | CXX_PARS = FCC -Nclang | ||
LLIBS = -lstdc++ | |||
## | ## | ||
| Line 54: | Line 53: | ||
# BLAS, LAPACK, and SCALAPACK (mandatory) | # BLAS, LAPACK, and SCALAPACK (mandatory) | ||
LLIBS | LLIBS += -SSL2BLAMP -SCALAPACK | ||
# HINT: Fujitsu maintains its own fftw fork on GitHub | # HINT: Fujitsu maintains its own fftw fork on GitHub | ||
# (https://github.com/fujitsu/fftw3) | # (https://github.com/fujitsu/fftw3) | ||
FFTW ?= /path/to/your/fujitsu/fftw3 | FFTW ?= /path/to/your/fujitsu/fftw3 | ||
LLIBS += -L$(FFTW)/ | LLIBS += -L$(FFTW)/lib64 -lfftw3 -lfftw3_omp | ||
INCS = -I$(FFTW)/include | INCS = -I$(FFTW)/include | ||
# HDF5-support (optional but strongly recommended) | # HDF5-support (optional but strongly recommended, and mandatory for some features) | ||
#CPP_OPTIONS+= -DVASP_HDF5 | #CPP_OPTIONS+= -DVASP_HDF5 | ||
#HDF5_ROOT ?= /path/to/your/hdf5/installation | #HDF5_ROOT ?= /path/to/your/hdf5/installation | ||
#LLIBS += -L$(HDF5_ROOT)/ | #LLIBS += -L$(HDF5_ROOT)/lib64 -lhdf5_fortran -lhdf5 | ||
#INCS += -I$(HDF5_ROOT)/include | #INCS += -I$(HDF5_ROOT)/include | ||
| Line 72: | Line 71: | ||
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation | #WANNIER90_ROOT ?= /path/to/your/wannier90/installation | ||
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier | #LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier | ||
# For the fftlib library (recommended) | |||
#CPP_OPTIONS+= -Dsysv | |||
#FCL += fftlib.o | |||
#CXX_FFTLIB = FCC -Nclang -fopenmp -DFFTLIB_THREADSAFE | |||
#INCS_FFTLIB = -I./include -I$(FFTW)/include | |||
#LIBS += fftlib | |||
#LLIBS += -ldl | |||
</pre> | </pre> | ||
---- | |||
[[Category:VASP]] | |||
[[Category:Installation]] | |||
Latest revision as of 13:51, 18 December 2024
# Default precompiler options
CPP_OPTIONS = -DHOST=\"FJ-A64FX\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = frt -Ccpp -E $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)
# N.B.: to cross-compile for A64FX on X86_64 replace mpifrt, frt, fcc, and FCC
# by mpifrtpx, frtpx, fccpx, and FCCpx, respectively.
FC = mpifrt -Kopenmp,simd_nouse_multiple_structures -X03
FCL = mpifrt -Kfz,openmp,simd_nouse_multiple_structures
FREE =
FFLAGS = -Koptmsg=2
OFLAG = -Kfast
OFLAG_IN = $(OFLAG)
DEBUG = -O0 -g
OFLAG_1 = -O1
OFLAG_2 = -O2
OFLAG_3 = -Kfast
OBJECTS_O1 += minimax_dependence.o
OBJECTS_O2 += nonl.o vdw_nl.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = frt -Ksimd_nouse_multiple_structures
CC_LIB = fcc -Nclang
CFLAGS_LIB = -O3
FFLAGS_LIB = $(OFLAG)
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = FCC -Nclang
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# BLAS, LAPACK, and SCALAPACK (mandatory)
LLIBS += -SSL2BLAMP -SCALAPACK
# HINT: Fujitsu maintains its own fftw fork on GitHub
# (https://github.com/fujitsu/fftw3)
FFTW ?= /path/to/your/fujitsu/fftw3
LLIBS += -L$(FFTW)/lib64 -lfftw3 -lfftw3_omp
INCS = -I$(FFTW)/include
# HDF5-support (optional but strongly recommended, and mandatory for some features)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib64 -lhdf5_fortran -lhdf5
#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 (recommended)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = FCC -Nclang -fopenmp -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(FFTW)/include
#LIBS += fftlib
#LLIBS += -ldl