mpich2+gfortran+siesta3.1安装过程
mpich2+gfortran+siesta3.1安装过程 最近有用户需要siesta软件，于是安装了一遍，还真是费了不少事，不知道是siesta还是netlib的数学库和intel的编译器不兼容，用intel的编译器试了好几遍都不成功，用gfortran一遍就顺利的通过了。下面是具体的过程。 一、gfortran 这个一般linux系统都自带的
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mpich2+gfortran+siesta3.1安装过程
最近有用户需要siesta软件，于是安装了一遍，还真是费了不少事，不知道是siesta还是netlib的数学库和intel的编译器不兼容，用intel的编译器试了好几遍都不成功，用gfortran一遍就顺利的通过了。下面是具体的过程。
一、gfortran
这个一般linux系统都自带的
二、mpich2
这个可以在官网上下载，其中的fortran模块需要用gfortran编译在~/.bashrc中
export FC=gfortran F90=gfortran 然后
./configure --prefix=/data3/home/xhx/opt/mpich2-gfortran --enable-fc --enable-f77 --with-pm=mpd:hydra。安装完之后在~/.bashrc中设置MPI环境变量。
三、安装netlib数学库
1、BLAS
到官网下载，直接进人文件夹直接make就行，会生成blas_LINUX.a文件。
2、lapack 3.4.2
到官网下载。
首先要进入BLACS目录，把librefblas.a make出来
cp make.inc.example make.inc
vim make.inc
SHELL = /bin/sh
#
# Modify the FORTRAN and OPTS definitions to refer to the
# compiler and desired compiler options for your machine. NOOPT
# refers to the compiler options desired when NO OPTIMIZATION is
# selected. Define LOADER and LOADOPTS to refer to the loader and
# desired load options for your machine.
#
FORTRAN = gfortran
OPTS = -O2
DRVOPTS = $(OPTS)
NOOPT = -O0
LOADER = gfortran
LOADOPTS =
#
# Timer for the SECOND and DSECND routines
#
# Default : SECOND and DSECND will use a call to the EXTERNAL FUNCTION ETIME
#TIMER = EXT_ETIME
# For RS6K : SECOND and DSECND will use a call to the EXTERNAL FUNCTION ETIME_
# TIMER = EXT_ETIME_
# For gfortran compiler: SECOND and DSECND will use a call to the INTERNAL FUNCTION ETIME
TIMER = INT_ETIME
# If your Fortran compiler does not provide etime (like Nag Fortran Compiler, etc...)
# SECOND and DSECND will use a call to the INTERNAL FUNCTION CPU_TIME
# TIMER = INT_CPU_TIME
# If neither of this works...you can use the NONE value... In that case, SECOND and DSECND will always return 0
# TIMER = NONE
#
# Configuration LAPACKE: Native C interface to LAPACK
# To generate LAPACKE library: type 'make lapackelib'
# Configuration file: turned off (default)
# Complex types: C99 (default)
# Name pattern: mixed case (default)
# (64-bit) Data model: LP64 (default)
#
# CC is the C compiler, normally invoked with options CFLAGS.
#
CC = gcc
CFLAGS = -O3
#
# Modify the FORTRAN and OPTS definitions to refer to the
# compiler and desired compiler options for your machine. NOOPT
# refers to the compiler options desired when NO OPTIMIZATION is
# selected. Define LOADER and LOADOPTS to refer to the loader and
# desired load options for your machine.
#
FORTRAN = gfortran
OPTS = -O2
DRVOPTS = $(OPTS)
NOOPT = -O0
LOADER = gfortran
LOADOPTS =
#
# Timer for the SECOND and DSECND routines
#
# Default : SECOND and DSECND will use a call to the EXTERNAL FUNCTION ETIME
#TIMER = EXT_ETIME
# For RS6K : SECOND and DSECND will use a call to the EXTERNAL FUNCTION ETIME_
# TIMER = EXT_ETIME_
# For gfortran compiler: SECOND and DSECND will use a call to the INTERNAL FUNCTION ETIME
TIMER = INT_ETIME
# If your Fortran compiler does not provide etime (like Nag Fortran Compiler, etc...)
# SECOND and DSECND will use a call to the INTERNAL FUNCTION CPU_TIME
# TIMER = INT_CPU_TIME
# If neither of this works...you can use the NONE value... In that case, SECOND and DSECND will always return 0
# TIMER = NONE
#
# Configuration LAPACKE: Native C interface to LAPACK
# To generate LAPACKE library: type 'make lapackelib'
# Configuration file: turned off (default)
# Complex types: C99 (default)
# Name pattern: mixed case (default)
# (64-bit) Data model: LP64 (default)
#
# CC is the C compiler, normally invoked with options CFLAGS.
#
CC = gcc
CFLAGS = -O3
# The archiver and the flag(s) to use when building archive (library)
# If you system has no ranlib, set RANLIB = echo.
#
ARCH = ar
ARCHFLAGS= cr
RANLIB = ranlib
#
# Location of the extended-precision BLAS (XBLAS) Fortran library
# used for building and testing extended-precision routines. The
# relevant routines will be compiled and XBLAS will be linked only if
# USEXBLAS is defined.
#
# USEXBLAS = Yes
XBLASLIB =
# XBLASLIB = -lxblas
#
# The location of the libraries to which you will link. (The
# machine-specific, optimized BLAS library should be used whenever
# possible.)
#
BLASLIB = ../../librefblas.a
LAPACKLIB = liblapack.a
TMGLIB = libtmglib.a
LAPACKELIB = liblapacke.a
# If you system has no ranlib, set RANLIB = echo.
#
ARCH = ar
ARCHFLAGS= cr
RANLIB = ranlib
#
# Location of the extended-precision BLAS (XBLAS) Fortran library
# used for building and testing extended-precision routines. The
# relevant routines will be compiled and XBLAS will be linked only if
# USEXBLAS is defined.
#
# USEXBLAS = Yes
XBLASLIB =
# XBLASLIB = -lxblas
#
# The location of the libraries to which you will link. (The
# machine-specific, optimized BLAS library should be used whenever
# possible.)
#
BLASLIB = ../../librefblas.a
LAPACKLIB = liblapack.a
TMGLIB = libtmglib.a
LAPACKELIB = liblapacke.a
3、BLACS
从官网下载mpiblacs，从BMAKS文件夹中寻找合适的Bmake文件，直接make就行。
4、scalapack2.0.2
从官网下载scalapack，进入目录。
cp SLmake.inc.example SLmake.inc
make
四、安装siesta 3.1
到Obj目录下，
sh ../Src/obj_setup.sh
sh ../Src/configure --enable-mpi --with-blas=/data3/blas_LINUX.a --with-lapack=/data3/liblapack.a --with-blacs=/data3/blacs_MPI-LINUX-0.a --with-scalapack=/data3/libscalapack.a
make
如果顺利就会编译出siesta，如果出现错误，可以先到把Src/MPI 目录下的所有东西都拷贝到 Obj/MPI/目录下make之后再到Obj目录下make。
至此全部安装完毕。
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