abinit9.8.1安装

最新推荐文章于 2024-05-31 09:10:32 发布

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最新推荐文章于 2024-05-31 09:10:32 发布

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安装环境：

centos7.9,intel2020,gcc9.1.0,netcdf,netcdf-fortran,hdf5,zlib,szlib

安装相关依赖

yum install  netcdf netcdf-devel  yum install hdf5-mpich hdf5-mpich-devel 
libxc libxc-devel build-essential curl -y

安装hdf5

####zlib#######
./configure --prefix=/opt/software/HDF5/zlib
make -j && make install
####szlib#######
./configure --prefix=/opt/software/HDF5/szip
make -j make install
#########hdf5##########
./configure --prefix=/opt/software/HDF5/hdf5 --enable-fortran --with-szip=/opt/software/HDF5/szip --with-zlib=/opt/software/HDF5/szip
make -j && make install

安装netcdf-fortran（必须安装，不然abinit会报警告,yum默认安装netcdf4.3.3.1，此块netcdf包版本为4.4.1，高版本报错）

./configure --prefix=/opt/software/netcfd --disable-dap --with-zlib=/opt/software/HDF5/zip --with-szlib=/opt/software/HDF5/szip
make -j && make install
########环境变量###########
export PATH=/opt/software/netcfd/bin:$PATH
export LD_LIBRARY_PATH=/opt/software/netcfd/lib:/opt/software/netcfd/include:$LD_LIBRATY_PARH

编译安装abinit9.8.1

./configure --prefix=/opt/software/abinit-9.8.1/ CC=mpicc FC=mpif90 --with-mpi --with-netcdf_fortran=/opt/software/netcfd
make -j && make install
####环境变量####### source 顺序不能错
export PATH=/opt/software/abinit-9.8.1/bin:$PATH
export LD_LIBRARY_PATH=/opt/software/abinit-9.8.1/lib:/opt/software/abinit-9.8.1/lib:$LD_LIBRARY_PATH
source /opt/envs/netcdf
source /opt/envs/intel2020#加载libmkl依赖库
source /etc/profile###加载gcc依赖库
######测试##########
abinit --version
官方测试：
cd  /opt/packages/abinit-9.8.1/tests/
./runtests.py v1 -jproc
作业提交
mpirun -np nproc abinit

参考文档：

https://www.shuzhiduo.com/A/n2d9gAPVJD/

https://docs.abinit.org/tutorial/abinit_build/