Makefile.include.nec aurora: Difference between revisions
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{{DISPLAYTITLE:makefile.include.nec_aurora}} | {{DISPLAYTITLE:makefile.include.nec_aurora}} | ||
<pre> | <pre> | ||
Default precompiler options | |||
CPP_OPTIONS = -DHOST=\"SXAurora\" \ | CPP_OPTIONS = -DHOST=\"SXAurora\" \ | ||
-D__NEC__ \ | -D__NEC__ \ | ||
| Line 64: | Line 64: | ||
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW) | LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW) | ||
# Uncomment the following to use ELPA | |||
#CPP_OPTIONS+= -DELPA | |||
#ELPA_ROOT ?= <path-to-your-elpa-2021.05.001-installation> | |||
#LLIBS := -L$(ELPA_ROOT)/lib -lelpa $(LLIBS) | |||
#INCS += -I$(ELPA_ROOT)/include/elpa-2021.05.001/modules | |||
# | |||
# HDF5-support (optional but strongly recommended, and mandatory for some features) | |||
#CPP_OPTIONS+= -DVASP_HDF5 | |||
#HDF5_ROOT ?= /path/to/your/hdf5/installation | |||
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran -lhdf5 -lsz -lz | |||
#INCS += -I$(HDF5_ROOT)/include | |||
# For the VASP-2-Wannier90 interface (optional) | # For the VASP-2-Wannier90 interface (optional) | ||
| Line 70: | Line 82: | ||
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier | #LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier | ||
# For machine learning library VASPml (experimental) | |||
# For machine learning library | |||
#CPP_OPTIONS += -Dlibvaspml | #CPP_OPTIONS += -Dlibvaspml | ||
#CXX_ML = mpinc++ | |||
#CXXFLAGS_ML = -O3 -std=gnu++17 -Wall | |||
#CXX_ML | #INCLUDE_ML = -I$(NLC_ROOT)/include | ||
#CXXFLAGS_ML = -O3 -std=gnu++17 | #CPP_DEP = $(CPP) | ||
#INCLUDE_ML | |||
#CPP_DEP | |||
</pre> | </pre> | ||
---- | ---- | ||
Revision as of 08:25, 23 March 2026
Default precompiler options
CPP_OPTIONS = -DHOST=\"SXAurora\" \
-D__NEC__ \
-D__NEC_TUNE__ \
-DMPI \
-DMPI_INPLACE \
-DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=32768 \
-Davoidalloc \
-Dvasp6 \
-Dtbdyn \
-Dfock_dblbuf \
-DCRREXP_inline \
-DRPROMU_DGEMV \
-DUSE_ERF
CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC = mpinfort
FCL = mpinfort
FREE = -ffree-form -Wall
FTRACE = -no-ftrace
INLINE = -finline-functions -finline-file=random.f90
REPORT = -fdiag-parallel=0 -fdiag-vector=0 -fdiag-inline=0 -w
FFLAGS = $(FTRACE) $(INLINE) $(REPORT)
OFLAG = -O3
OFLAG_IN = $(OFLAG)
DEBUG = -O0
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = ncc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = nc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# BLAS, LAPACK, scaLAPACK, and FFTW from NEC Numeric Library Collection (NEC NLC)
NLC_ROOT ?= /path/to/your/nlc/installation
BLAS = -L$(NLC_ROOT)/lib -lblas_sequential -lcblas
LAPACK = -L$(NLC_ROOT)/lib -llapack
SCALAPACK = -L$(NLC_ROOT)/lib -lscalapack
FFTW = -L$(NLC_ROOT)/lib -laslfftw3_mpi -lasl_mpi_sequential -cxxlib -static -static-nec
INCS = -I$(NLC_ROOT)/include
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)
# Uncomment the following to use ELPA
#CPP_OPTIONS+= -DELPA
#ELPA_ROOT ?= <path-to-your-elpa-2021.05.001-installation>
#LLIBS := -L$(ELPA_ROOT)/lib -lelpa $(LLIBS)
#INCS += -I$(ELPA_ROOT)/include/elpa-2021.05.001/modules
#
# HDF5-support (optional but strongly recommended, and mandatory for some features)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran -lhdf5 -lsz -lz
#INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For machine learning library VASPml (experimental)
#CPP_OPTIONS += -Dlibvaspml
#CXX_ML = mpinc++
#CXXFLAGS_ML = -O3 -std=gnu++17 -Wall
#INCLUDE_ML = -I$(NLC_ROOT)/include
#CPP_DEP = $(CPP)