介绍使用intel编译器编译tdep。首先解压tdep软件包并进入根目录
cd tdep/- 修改important_settings文件，参考如下。注意所有的库尽量使用同一版本编译器安装。
#!/bin/bash
# A central place to put all the important paths. You probably have to modify this to make
# things work. This is an example for the BC cluster Pleiades. The modules I have loaded are
# intel/2017
# openmpi/2.1.0.intel2017
# with hdf5 compiled manually
# Fortran compiler
FORTRAN_COMPILER="/public1/soft/intel/2019/compilers_and_libraries/linux/bin/intel64/ifort"
OPTIMIZATION_LEVEL="-O3 -xHost"
OPTIMIZATION_SENSITIVE="-O3 -xHost"
# flags for the fortran compiler to make it play nice.
FCFLAGS="-cpp -fpp -qopenmp -gen-interfaces -fPIC"
#FCFLAGS="-fpp -qopenmp"
FCFLAGS_EXTRA=""
#FCFLAGS_EXTRA="-check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -diag-disable 7416"
MODULE_FLAG="-module"
# Precompiler flags. Selecting default gnuplot terminal, and makes the progressbars work.
PRECOMPILER_FLAGS="-DGP${GNUPLOTTERMINAL} -Dgfortranprogressbar" # for gfortran
# Which gnuplot terminal to use by default.
#GNUPLOTTERMINAL="aqua" # nice on OSX, needs aquaterm installed and gnuplot compiled with support for it.
#GNUPLOTTERMINAL="wxt" # nice on linux.
GNUPLOTTERMINAL="wxt" # fallback that works but looks kind of bad
# the header to put in python scripts.
PYTHONHEADER="#!/usr/bin/python"
# These are the BLAS/LAPACK libraries. On OSX with gfortran, use the built-in
# where you just specify -framework accelerate and everything works. WIth some other
# compiler on another system, you have to specifiy the paths manually. There are some
# examples here.
MKLROOT="/public1/soft/intel/2019/compilers_and_libraries/linux/mkl"
PATH_TO_BLASLAPACK_LIB="-L${MKLROOT}/lib/intel64"
PATH_TO_BLASLAPACK_INC="-I${MKLROOT}/include"
BLASLAPACK_LIBS="-lpthread -lmkl_sequential -lmkl_intel_lp64 -lmkl_core -lmkl_blas95_lp64 -lmkl_lapack95_lp64"
# For the autocorrelation code, I use fast Fourier transforms. fftw needs to be installed and
# linked. This is where homebrew installed mine on osx
PATH_TO_FFTW_LIB=""
PATH_TO_FFTW_INC="-I${MKLROOT}/include/fftw"
FFTW_LIBS=""
# The thermal conductivity is MPI parallel. Then you need an mpi installation. This one points to
# openmpi installed by homebrew in it's default location
PATH_TO_MPI_LIB="-L/public1/soft/openmpi/4.0.1-pmi2-icc19/lib"
PATH_TO_MPI_INC="-I/public1/soft/openmpi/4.0.1-pmi2-icc19/include"
MPI_LIBS="-lmpi -lmpi_mpifh"
# HDF5 is now needed
PATH_TO_HDF5_LIB="-L/public1/soft/hdf5/1.12.0-icc19/lib"
PATH_TO_HDF5_INC="-I/public1/soft/hdf5/1.12.0-icc19/include"
HDF5_LIBS="-lhdf5 -lhdf5_fortran"
# Optional things, now disabled
USEAIMS="no"
# Now I also need a C-compiler
C_COMPILER="icc"
C_FLAGS=""
#PATH_TO_AIMS_LIB="-L/home/hellmano/software/aims/lib"
#PATH_TO_AIMS_INC="-I/home/hellmano/software/aims/src"
# also add the ScaLAPACK libs here
#AIMS_LIBS="-laims.171013.mpi"- 执行安装命令
bash build_things.sh - 修改环境变量
vim ~/.bashrc
MANPATH=$MANPATH:/home/***/software/tdep/man
PATH=$PATH:/home/***/software/tdep/bin
export MANPATH
export PATH
alias gnuplot='gnuplot -persist'
