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[资源] ubuntu14.04编译Nwchem6.5步骤（亲测成功）已有1人参与

1. 安装ifort 12.1.0到默认路径（其它版本我没试过）。
Intel Parallel Studio XE for Linux 2011 密钥 L3FN-2VRGKX7K
2. 使用ifort
进入/opt/intel/目录，
执行source bin/compilervars.sh intel64命令，设置环境变量，该脚本设置了如下环境变量：
LD_LIBRARY_PATH 运行时需要
LIBRARY_PATH 编译时连接时需要
NLSPATH
MANPATH
INCLUDE
FPATH
CPATH
PATH
LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/compos
er_xe_2011_sp1.10.319/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/lib/intel64:/opt/intel/composer_xe_
2011_sp1.10.319/composer_xe_2011_sp1.10.319/debugger/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mpirt/lib/intel64
IBRARY_PATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/composer_
xe_2011_sp1.10.319/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/lib/intel64
LSPATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/compiler/lib/intel64/locale/%l_%t/
%N:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/lib/intel64/locale/%l_%t/
%N:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/debugger/intel64/locale/%l_%t/%N
ANPATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/man/en_US:/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.3
19/man/en_US:/development/gcc-
4.3.0/man:/local/zkl/mpich2/man:/opt/jdk1.6.0_20/man:/usr/share/man/zh_CN:/usr/share/man:/usr/kerberos/man:/usr/local/share/man:/usr/X11R6/man:/usr/m
an:/usr/local/man:
INCLUDE=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/include
FPATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/include
CPATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/mkl/include
PATH=/opt/intel/composer_xe_2011_sp1.10.319/composer_xe_2011_sp1.10.319/bin/intel64:*****
3. 安装编译openmpi
去http://www.open-mpi.org下载OpenMPI 1.6.5（更新的版本大抵也可以，笔者没测试），解压到/sob目录下，进入其目录，运行
./configure FC=ifort F77=ifort prefix=/home/zly/openmpi165
make all install –j
此时openmpi的可执行文件、库文件、头文件等就被装到了/home/zly/openmpi165里面的对应目录下。
设置环境变量(sudo gedit ~/.bashrc)，在.bashrc中加入
export PATH=$PATH: /home/zly/openmpi165/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH: /home/zly/openmpi165/lib
输入(source ~/.bashrc)使环境变量生效。
4. 编译Nwchem6.5
1) 设置环境变量将Nwchem6.5解压到/home/zly/Nwchem-6.5，运行
export NWCHEM_TOP=/home/zly/nwchem-releases/nwchem-6.5
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export MPI_INCLUDE=/home/zly/openmpi165/include
export MPI_LIB=/home/zly/openmpi165/lib
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -luti "
export FC=gfortran
export CC=fcc
export CXX=g++
#export ARMCI_NETWORK=MPI-MT
#export MSG_COMMS=MPI
#export BLASOPT=" "
export PYTHON_EXE=/usr/bin/python
export PYTHONVERSION=2.7
export USE_PYTHON64=yes
export PYTHONPATH=/usr/local/lib/python2.7/site-packages
export PYTHONHOME=/usr
export PYTHONLIBTYPE=a
function renwc()
{
make FC=$FC ; pushd $NWCHEM_TOP/src ; make FC=$FC link ; popd
}
2) 编译
cd /sob/Nwchem-6.5/src
make nwchem_config
make
3) 可执行文件生成在了/nwchem-6.5/bin/LINUX64下，把它加入PATH环境变量即可。

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