编译和安装

操作步骤

1. 使用PuTTY工具，以root用户登录服务器。
2. 执行以下命令设置环境变量。

   export MPI_HOME=$MPI_DIR
   export CPPFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include -I/path-to/NETCDF/include -I$MPI_HOME/include"
   export CFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include -I/path-to/NETCDF/include -I$MPI_HOME/include "
   export CXXFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include -I/path-to/NETCDF/include -I$MPI_HOME/include "
   export FCFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include"
   export FFLAGS=" -I/path/to/HDF5/include -I/path/to/PNETCDF/include"
   export LDFLAGS=" -L/path/to/HDF5/lib -L/path/to/PNETCDF/lib -L/path/to/NETCDF/lib"

3. 执行以下命令创建第三方数学库安装包存放目录“extral”。

   cd /path/to/ABINIT
   mkdir extral

4. 将以下软件包上传到“extral”目录下。
   • atompaw-4.0.1.0.tar.gz
   • bigdft-1.7.1.25.tar.gz
   • libxc-3.0.0.tar.gz
   • wannier90-2.0.1.1.tar.gz

5. 执行以下命令解压ABINIT安装包。

   tar -zxvf abinit-8.10.3.tar.gz

6. 执行以下命令进入解压后的目录。

   cd abinit-8.10.3

7. 执行以下命令创建并进入ABINIT软件编译目录。

   mkdir build
   cd build

8. 执行以下命令进行配置。

   ../configure FC=mpif90 --enable-mpi --with-mpi-prefix=/path/to/OPENMPI/ --with-dft-flavor="libxc+atompaw" --with-trio-flavor="netcdf" --with-tardir=/path/to/ABINIT/extral --with-netcdf-incs="-I/path/to/NETCDF/include" --with-netcdf-libs="-L/path/to/NETCDF/lib -lnetcdf -L/path/to/NETCDF/lib -lnetcdff" FCFLAGS="-g -O2 -ffree-line-length-none" --with-linalg-libs="-L/path/to/OPENBLAS/ -lblas -llapack"

9. 执行以下命令进行编译安装。

   FC=mpif90 CC=mpicc CXX=mpicxx make multi multi_nprocs=96

10. 执行以下命令添加环境变量。

    export ABI_TESTS=/path/to/ABINIT/abinit-8.10.3/tests/
    export ABI_TUTORIAL=$ABI_TESTS/tutorial/
    export ABI_TUTORESPFN=$ABI_TESTS/tutorespfn/
    export ABI_TUTOPARAL=$ABI_TESTS/tutoparal/
    export ABI_TUTOPLUGS=$ABI_TESTS/tutoplugs/
    export ABI_PSPDIR=$ABI_TESTS/Psps_for_tests/
    export PATH=/path/to/ABINIT/abinit-8.10.3/build/src/98_main/:$PATH