本次部署CP2K全离线安装(集群安装不能自动下载工具链,太坑爹了。。我暂时没有时间调查原因。pass了)。注意,安装CP2K-2022.2需要GCC 88以上的支持下,老系统的小伙伴需要安装新版本gcc。
软件包下载地址涉及安装过程:
链接:https://pan.baidu.com/s/1fj9i-Wu1PVHAy8dCmQvJqA?pwd=1rjy
提取码:1rjy
参考博文:
1. GCC一键安装/升级脚本参考(白嫖)学术朋友微信官方账号Tamas共享的脚本。
2. CP2K参考安装过程(复制)《CP2K第一原理程序在CentOS简易安装方法:http://sobereva.com/586
一、安装GCC 9.3 (不需要的学生直接忽略了这部分的安装)
(1) 进入CP2K-2022.2/gcc_install目录,直接运行install_online_gcc_9.3.0.sh,这里安装gcc所需的四个工具包已经在同一目录下,不需要在网上下载。
./install_online_gcc_9.3.0.sh
这个脚本很傻,整个过程不需要人为干涉。你只需要设置它gcc在这里,我把它放在安装位置gcc安装在/home/yjy/softwares/gcc9/目录下。
(2) 最后要记住的是如何激活gcc,那就是
source ~/softwares/gcc9/env.sh
这里附上install_online_gcc_9.3.0.sh内部代码供您参考:
#!/bin/bash
#来自学术之友微信官方账号的#Tamas,我把7.1.0改成了9.3.0
wget https://www.mpfr.org/mpfr-current/mpfr-4.1.0.tar.gz
wget http://mirrors.nju.edu.cn/gnu/mpc/mpc-1.2.0.tar.gz
wget http://mirrors.nju.edu.cn/gnu/gcc/gcc-9.3.0/gcc-9.3.0.tar.gz
wget https://ftp.gnu.org/pub/gnu/gmp/gmp-6.2.0.tar.bz2
if[[ -f \\"mpfr-4.1.0.tar.gz\\" ]]&&[[ -f \\"mpc-1.2.0.tar.gz\\" ]]&&[[ -f \\"gcc-9.3.0.tar.gz\\" ]]&&[[ -f \\"gmp-6.2.0.tar.bz2\\" ]];then
true
else
echo \\"One of mpfr-4.1.0.tar.gz,mpc-1.2.0.tar.gz,gmp-6.2.0.tar.bz2,gcc-9.3.0.tar.gz is missing.\\"
exit 1
fi
gcc1=`gcc -dumpversion | awk '{split($0,a,\\".\\"); print a[1]}'`
if[ $gcc1 -gt 9 ];then
echo \\"GCC version is higher than 9, no need to install gcc-9\\"
exit 1
fi
read -p \\"Input installation directory for 9.3.0--->\\" gcc9dir
# gcc9dir=/home/yjy/softwares/gcc9/
if[ ! -n \\"$gcc9dir\\" ]; then
echo \\"Wrong: not a valid directory\\";
exit 1
fi
mkdir -p $gcc9dir
if[ ! -d \\"$gcc9dir\\" ]; then
echo \\"Wrong: no permission or not a valid directory.\\"
exit 1
fi
read -p \\"To use 9.3.0 after installation: source $gcc9dir/env.sh hit ENTER to continue!\\" ok
function install_needed(){
echo \\"installing gmp ...\\"
tar -jxvf gmp-6.2.0.tar.bz2
cd gmp-6.2.0
CC=gcc CXX=g ./configure --prefix=$gcc9dir/gmp-6.2.0
make
make install
export GMP_HOME=$gcc9dir/gmp-6.2.0
export PATH=$GMP_HOME/bin:$PATH
export LD_LIBRARY_PATH=$GMP_HOME/lib:$LD_LIBRARY_PATH
export INCLUDE=$GMP_HOME/include:$INCLUDE
cd ../
rm -rf gmp-6.2.0
echo \\"installing mpfr ...\\"
tar -zxvf 电脑 mpfr-4.1.0.tar.gz
cd mpfr-4.1.0
CC=gcc CXX=g ./configure --prefix=$gcc9dir/mpfr-4.1.0 --with-gmp=$GMP_HOME
make
make install
export MPFR_HOME=$gcc9dir/mpfr-4.1.0
export PATH=$MPFR_HOME/bin:$PATH
export LD_LIBRARY_PATH=$MPFR_HOME/lib:$LD_LIBRARY_PATH
export INCLUDE=$MPFR_HOME/include:$INCLUDE
cd ../
rm -rf mpfr-4.1.0
echo \\"installing mpc ...\\"
tar -zxvf mpc-1.2.0.tar.gz
cd mpc-1.2.0
CC=gcc CXX=g ./configure --prefix=$gcc9dir/mpc-1.2.0 --with-gmp=$GMP_HOME --with-mpfr=$MPFR_HOME
make
make install
export MPC_HOME=$gcc9dir/mpc-1.2.0
export PATH=电脑$MPC_HOME/bin:$PATH
export LD_LIBRARY_PATH=$MPC_HOME/lib:$LD_LIBRARY_PATH
export INCLUDE=$MPC_HOME/include:$INCLUDE
cd ../
rm -rf mpc-1.2.0
}
install_needed
#to prevent LIBRARY_PATH containing the current directory
unset LIBRARY_PATH
echo \\"installing gcc-9 ...\\"
tar -zxvf gcc-9.3.0.tar.gz
cd gcc-9.3.0
CC=gcc CXX=g ./configure --prefix=$gcc9dir/gcc-9.3.0 --with-gmp=$GMP_HOME --with-mpfr=$MPFR_HOME --with-mpc=$MPC_HOME --disable-multilib --enable-languages=c,c ,fortran
make
make install
export GCC_HOME=$gcc9dir/gcc-9.3.0
export PATH=$GCC_HOME/bin:$PATH
export 电脑 LD_LIBRARY_PATH=$GCC_HOME/lib:$GCC_HOME/lib64:$LD_LIBRARY_PATH
export INCLUDE=$GCC_HOME/include:$INCLUDE
cd ../
rm -rf gcc-9.3.0
echo \\"export GMP_HOME=$gcc9dir/gmp-6.2.0\\" >> $gcc9dir/env.sh
echo 'export PATH=$GMP_HOME/bin:$PATH' >> $gcc9dir/env.sh
echo 'export LD_LIBRARY_PATH=$GMP_HOME/lib:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
echo 'export INCLUDE=$GMP_HOME/include:$INCLUDE' >> $gcc9dir/env.sh
echo \\"export MPFR_HOME=$gcc9dir/mpfr-4.1.0\\" >> $gcc9dir/env.sh
echo 'export PATH=$MPFR_HOME/bin:$PATH' >> $gcc9dir/env.sh
echo 'export LD_LIBRARY_PATH=$MPFR_HOME/lib:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
echo 'export INCLUDE=$MPFR_HOME/include:$INCLUDE' >> $gcc9dir/env.sh
echo \\"export MPC_HOME=$gcc9dir/mpc-1.2.0\\" >> $gcc9dir/env.sh
echo 'export PATH=$MPC_HOME/bin:$PATH' >> $gcc9dir/env.sh
echo 'export LD_LIBRARY_PATH=$MPC_HOME/li
b:
电脑