linux升级gfortran,gfortran编译cp2k4.1

大部分安装包可以在https://www.cp2k.org/static/downloads/找到，其它的可以去官网自行下载。https://www.cndba.cn/shuye100/article/1723

操作系统版本：Red Hat Enterprise Linux Server release 7.3 (Maipo)

[root@cp2k Linux-x86-64-gfortran]# gcc -v

Using built-in specs.

COLLECT_GCC=gcc

COLLECT_LTO_WRAPPER=/opt/gcc/libexec/gcc/x86_64-pc-linux-gnu/6.3.0/lto-wrapper

Target: x86_64-pc-linux-gnu

Configured with: ./configure –prefix=/opt/gcc –enable-languages=c,c++,fortran –disable-multilib

Thread model: posix

gcc version 6.3.0 (GCC)

安装gcc

./contrib/download_prerequisites

./configure –prefix=/opt/gcc –enable-languages=c,c++,fortran –disable-multilib

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需要把对应的文件做成软连接，建议把之前的重命名一下，如下：

ln -s /opt/gcc/bin/gfortran /bin/gfortran

安装libint

./configure –prefix=/opt/libint –with-ar=ar FC=gfortran F77=gfortran F90=gfortran CC=gcc

安装acml5.3.1

http://developer.amd.com/tools-and-sdks/archive/compute/amd-core-math-library-acml/acml-downloads-resources/#download

解压后执行如下脚本：

./install-acml-5-3-1-gfortran-64bit.sh

安装fftw

https://www.cndba.cn/shuye100/article/1723

./configure –prefix=/opt/fftw CC=gcc FC=gfortran F77=gfortran –enable-threads –enable-shared=yes

安装libxc

./configure –prefix=/opt/libxc/ AR=ar FC=gfortran F77=gfortran F90=gfortran CC=gcc

安装lapack

cp make.inc.example make.inc

make blaslib

make lapacklib

vi make.inc

# LAPACK make include file. #

# LAPACK, Version 3.5.0 #

# November 2013 #

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 -frecursive

DRVOPTS = $(OPTS)

NOOPT = -O0 -frecursive

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

会生成librefblas.a liblapack.a

安装scalapack

cp SLmake.inc.example SLmake.inc

makevi SLmake.inc

# Program: ScaLAPACK

# Module: SLmake.inc

# Purpose: Top-level Definitions

# Creation date: February 15, 2000

# Modified: October 13, 2011

# Send bug reports, comments or suggestions to

# C preprocessor definitions: set CDEFS to one of the following:

# -DNoChange (fortran subprogram names are lower case without any suffix)

# -DUpCase (fortran subprogram names are upper case without any suffix)

# -DAdd_ (fortran subprogram names are lower case with “_” appended)

CDEFS = -DAdd_

# The fortran and C compilers, loaders, and their flags

FC = mpif90

CC = mpicc

NOOPT = -O0

FCFLAGS = -O3

CCFLAGS = -O3

FCLOADER = $(FC)

CCLOADER = $(CC)

FCLOADFLAGS = $(FCFLAGS)

CCLOADFLAGS = $(CCFLAGS)

# The archiver and the flag(s) to use when building archive (library)

# Also the ranlib routine. If your system has no ranlib, set RANLIB = echo

ARCH = ar

ARCHFLAGS = cr

RANLIB = ranlib

# The name of the ScaLAPACK library to be created

SCALAPACKLIB = libscalapack.a

# BLAS, LAPACK (and possibly other) libraries needed for linking test programs

BLASLIB = /opt/lapack/librefblas.a

LAPACKLIB = /opt/lapack/liblapack.a

LIBS = $(LAPACKLIB) $(BLASLIB)

安装openmpi

./configure –prefix=/opt/openmpi CC=gcc FC=gfortran F77=gfortran

安装mpich3

./configure –prefix=/opt/mpich3 –enable-cxx F77=gfortran FC=gfortran FCFLAGS=”-O2 -xHost” FFLAGS=”-O2 -xHost” CC=gcc CXX=g++ CFLAGS=”-O2 –xHost” CXXFLAGS=”-O2 -xHost” –enable-threads=multiple –enable-fast=all –enable-mpit-pvars=all

编辑环境变量/etc/profile

export PATH=$PATH:/opt/mpich3/bin export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/ mpich3/lib

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source /etc/profile

安装cp2k41

vi *.ssmp