mirror of
https://github.com/CHN-beta/nixos.git
synced 2024-10-24 12:18:46 +08:00
88 lines
2.9 KiB
Groff
88 lines
2.9 KiB
Groff
|
# Default precompiler options
|
||
|
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
|
||
|
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
|
||
|
-DscaLAPACK \
|
||
|
-DCACHE_SIZE=4000 \
|
||
|
-Davoidalloc \
|
||
|
-Dvasp6 \
|
||
|
-Duse_bse_te \
|
||
|
-Dtbdyn \
|
||
|
-Dfock_dblbuf \
|
||
|
-D_OPENMP -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj
|
||
|
|
||
|
CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
|
||
|
|
||
|
FC = mpif90 -fopenmp
|
||
|
FCL = mpif90 -fopenmp
|
||
|
|
||
|
FREE = -ffree-form -ffree-line-length-none
|
||
|
|
||
|
FFLAGS = -w -ffpe-summary=none
|
||
|
|
||
|
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 = gcc
|
||
|
CFLAGS_LIB = -O
|
||
|
FFLAGS_LIB = -O1
|
||
|
FREE_LIB = $(FREE)
|
||
|
|
||
|
OBJECTS_LIB = linpack_double.o getshmem.o
|
||
|
|
||
|
# For the parser library
|
||
|
CXX_PARS = g++
|
||
|
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 ?= -march=native
|
||
|
# FFLAGS += $(VASP_TARGET_CPU)
|
||
|
|
||
|
# For gcc-10 and higher (comment out for older versions)
|
||
|
FFLAGS += -fallow-argument-mismatch
|
||
|
|
||
|
# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
|
||
|
MKLROOT ?= /path/to/your/mkl/installation
|
||
|
LLIBS_MKL = -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lgomp -lpthread -lm -ldl
|
||
|
INCS = -I$(MKLROOT)/include/fftw
|
||
|
|
||
|
# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
|
||
|
# Comment out the two lines below if you want to use scaLAPACK from MKL instead
|
||
|
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
|
||
|
#LLIBS_MKL = -L$(SCALAPACK_ROOT)/lib -lscalapack -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl
|
||
|
|
||
|
LLIBS += $(LLIBS_MKL)
|
||
|
|
||
|
# HDF5-support (optional but strongly recommended)
|
||
|
CPP_OPTIONS+= -DVASP_HDF5
|
||
|
HDF5_ROOT ?= /path/to/your/hdf5/installation
|
||
|
LLIBS += -L$(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 (hardly any benefit in combination with MKL's FFTs)
|
||
|
#CPP_OPTIONS+= -Dsysv
|
||
|
#FCL += fftlib.o
|
||
|
#CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
|
||
|
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
|
||
|
#LIBS += fftlib
|
||
|
#LLIBS += -ldl
|