gcc编译赝势产生程序atom
前提
假设已经编译好了GCC，OPENMPI，LIBXC
此文环境
(GCC) 4.8.4
(Open MPI) 1.10.3 (不用也可以)
libxc-3.0.0 (不用也可以)
相关环境安装方法:
centos6.5 gcc Openmpi 编译octopus-4.1.2
gcc Openmpi 编译siesta
编译文件
下载 atom-4.2.7-100.tgz libgridxc-0.8.4.tgz xmlf90-1.5.4.tar.gz
环境变量设置
编译前前执行环境变量设置
GCCDIR=/opt/software/gcc-4.8.4-release
MPIDIR=/opt/software/openmpi
LIBXC_ROOT=/opt/lib/libxc-3.0.0
export PATH=$GCCDIR/bin:$PATH
export LD_LIBRARY_PATH=$GCCDIR/lib64:$LD_LIBRARY_PATH
export PATH=$MPIDIR/bin:$PATH
export LD_LIBRARY_PATH=$MPIDIR/lib:$LD_LIBRARY_PATH
export PATH=$LIBXC_ROOT/bin:$PATH
export LD_LIBRARY_PATH=$LIBX_ROOT/lib:$LD_LIBRARY_PATH
libgridxc
cd libgridxc-0.8.4/
mkdir Gfortran
cd Gfortran/
cp ../extra/fortran.mk .
../src/config.sh
修改文件vi makefile添加LIBXC环境
LIBXC_ROOT=/opt/lib/libxc-3.0.0
修改文件vi build.sh添加编译环境变量
GCCDIR=/opt/software/gcc-4.8.4-release
MPIDIR=/opt/software/openmpi
LIBXC_ROOT=/opt/lib/libxc-3.0.0
export PATH=$GCCDIR/bin:$PATH
export LD_LIBRARY_PATH=$GCCDIR/lib64:$LD_LIBRARY_PATH
export PATH=$MPIDIR/bin:$PATH
export LD_LIBRARY_PATH=$MPIDIR/lib:$LD_LIBRARY_PATH
export PATH=$LIBXC_ROOT/bin:$PATH
export LD_LIBRARY_PATH=$LIBX_ROOT/lib:$LD_LIBRARY_PATH
编译，若无MPI环境，WITH_MPI不用添加，若无LIBXC环环境，WITH_LIBXC不用添加
WITH_LIBXC=1 WITH_MPI=1 sh build.sh
记下当前目录，如/home/cndaqiang/work/compile-atom/atom_generate/libgridxc-0.8.4/Gfortran
xmlf90
cd xmlf90-1.5.4/
mkdir Gfortran
./configure --prefix=$(pwd)/Gfortran
make -j4
make install
记下安装目录，/home/cndaqiang/work/compile-atom/atom_generate/xmlf90-1.5.4/Gfortran
atom
cp arch.make.sample arch.make
vi arch.make
添加如下，若无libxc可不添加LIBXC_ROOT
LIBXC_ROOT=/opt/lib/libxc-3.0.0
XMLF90_ROOT=/home/cndaqiang/work/compile-atom/atom_generate/xmlf90-1.5.4/Gfortran
GRIDXC_ROOT=/home/cndaqiang/work/compile-atom/atom_generate/libgridxc-0.8.4/Gfortran
编译make
之后在，当前文件夹下生成可执行文件atm
附录
算盘下编译环境
GCCDIR=/opt/software/gcc-4.8.4-release
MPIDIR=/opt/software/openmpi
LIBXC_ROOT=/opt/lib/libxc-3.0.0
export PATH=$GCCDIR/bin:$PATH
export LD_LIBRARY_PATH=$GCCDIR/lib64:$LD_LIBRARY_PATH
export PATH=$MPIDIR/bin:$PATH
export LD_LIBRARY_PATH=$MPIDIR/lib:$LD_LIBRARY_PATH
export PATH=$LIBXC_ROOT/bin:$PATH
export LD_LIBRARY_PATH=$LIBX_ROOT/lib:$LD_LIBRARY_PATH
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