VASP-5.4.1 的安装(基于Ubuntu 16.04编译环境) 一、Intel_parallel_studio_xe cd /home/当前用户/安装包/
chmod -R +rwx /home/当前用户/安装包/
运行安装脚本 ./install.sh
一直敲回车
到 view license,一路空格,最后==输入accept==然后回车
到 Alternative activation, 选择 use a license file, provide the full path, 输入:目录/lic文件名 (具体内容可能有出入)
可选择Typical Install全部安装,或只安装inter fortran composer, 安装包具体内容可参考说明文件。
目录(默认/opt/intel)已存在,因为里面放了刚才的lic文件,所以无所谓,overwrite yes。后面省略,安装完成。
加入环境变量
vim ~ /.bashrc
# add the followingsource /opt/intel/bin/ifortvars.sh intel64
source /opt/intel/mkl/bin/mklvars.sh intel64
解压openMPI安装包 tar zxcf 文件名
编译,终端输入
cd
mkdir openmpi_compiled
sudo mv openmpi_compiled /opt
./configure --prefix=/opt/openmpi_compiled F77=ifort FC=ifort \
# CC=icc CXX=icpc F77=ifort FC=ifort 若不加,则用gcc编译# 采用八核心加快编译# openMPI setupexport MPI_HOME=/hoopt/openmpi_compiled
export PATH=$PATH :$MPI_HOME /bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH :$MPI_HOME /libecho $PATH
echo $LD_LIBRARY_PATH
# 结果中显示有刚才的bin和lib路径则为配置成功which mpirun
mpif90 -v # 检查版本# 结果中显示 /opt/openmpi_compiled/bin/mpirun 则为配置成功 cd /openmpi源代码目录/examples
make
mpirun -np 2 hello_c # 2为双核# 结果中显示以下内容则为配置成功# Hello, world, I am 0 of 2# Hello, world, I am 1 of 2
by LiuGaoYong(其他网名: Young、Smitee)