Amber11安装

首先设置编译器和mpi环境

export AMBERHOME=/public/scc/amber/amber12

1. 安装串行的AmberTools 1.5

cd $AMBERHOME/AmberTools/src

./configure intel

make install

cd ../test

make test

串行的 Amber11

cd $AMBERHOME

./AT15_Amber11.py

cd src

make serial

#测试方法：

cd ../test

make test

2. 安装并行版本的Amber11

cd $AMBERHOME/src

./configure –mpi intel

make install

cd ../test

export DO_PARALLEL='mpirun -np 6'
make test.parallel

cd $AMBERHOME

./AT15_Amber11.py

cd src

make clean

make parallel

cd ../test

make test.parallel