安装Amber22

安装必要包

apt-get update
apt install bc csh flex xorg-dev zlib1g-dev build-essential libbz2-dev patch cmake bison gfortran python

到Amber官网下载代码

https://ambermd.org/index.php

tar xvfj AmberTools22.tar.bz2 # Ambertools are open source
tar xvfj Amber22.tar.bz2      # only when you have amber

编译程序、库、文档等

cd amber22_src
./update_amber --upgrade
mkdir build-001
cd build-001
#应用cmake命令生成相应的makefile
cmake ../ \
    -DCMAKE_INSTALL_PREFIX=~/Software/Amber22_cuda \
    -DCOMPILER=GNU  \
    -DMPI=FALSE  \ 
    -DCUDA=TRUE  \
    -DINSTALL_TESTS=TRUE \
    -DDOWNLOAD_MINICONDA=TRUE  \
    -DMINICONDA_USE_PY3=TRUE

配置环境变量

vim ~/.bashrc           #打开 bashrc文件
test -f /root/Software/Amber22_cuda/amber.sh  && source /root/Software/Amber22_cuda/amber.sh
source ~/.bashrc      #source 后立即生效

安装已经编译好的程序

#使用makefile安装软件
make install -j 8 # 8 cores will be used, change accordingly

到对应文件夹下进行测试

source ~/Software/Amber22_cuda/amber.sh 
cd ~/Software/Amber22_cuda
make test.cuda.serial
make test.serial