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
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
# 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

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。