本文记录了在ARM架构的Ubuntu系统（基于天河星逸arm架构的docker镜像）上使用K8s镜像安装SIESTA量子化学软件包的过程。主要步骤包括：1)安装GCC-9等基础工具；2)安装OpenMPI并行计算库；3)安装OpenBLAS、LAPACK等数学库；4)安装SCALAPACK并行线性代数库；5)安装FFTW3傅里叶变换库；6)编译SIESTA主程序及工具包。期间解决了编译器版本过高导致的SCALAPACK编译错误、系统架构识别问题等。最终成功构建了完整的SIESTA计算环境。

0. gcc安装

apt-get update
apt-get install gcc-9 g++-9 gfortran-9
apt-get install make cmake vim
apt-get install rsync //vasp安装需要

镜像其实可以安装gcc11,gcc14，但是在安装scalapack的时候会报错Rank mismatch between actual argument at (1) and actual argument at (2).错误就是编译器版本太高了，网上说编译命令后边加上-fallow-argument-mismatch可以解决，但似乎又会出现新的错误，只有把编译器版本降低

1. openmpi安装

./configure CC=gcc-9 CXX=g++-9 FC=gfortran-9 F77=gfortran-9 --prefix=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/openmpi-gcc9
CC=gcc-9 CXX=g++-9 FC=gfortran-9 F77=gfortran-9 make all install

2. openblas安装

CC=gcc-9 CXX=g++-9 FC=gfortran-9 F77=gfortran-9 make PREFIX=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9
CC=gcc-9 CXX=g++-9 FC=gfortran-9 F77=gfortran-9 make PREFIX=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9 install

3. lapack安装

vi make.inc
CC=gcc-9
FC=gfortran-9
BLASLIB      = /HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib/libopenblas.a
CBLASLIB     = /HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib/libcblas.a
LAPACKLIB    = /HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib/liblapack.a
TMGLIB       = /HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib/libtmglib.a
LAPACKELIB   = /HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib/liblapacke.a

make cblaslib
make lapackelib
make lapacklib
//vasp还需要编译tmglib
make tmglib

4. scalapack安装

mkdir build && cd build
CC=mpicc FC=mpifort cmake -DMPI_ROOT=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/openmpi-gcc9 -DBLAS_LIBRARIES=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib/libopenblas.a -DLAPACK_LIBRARIES=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib/liblapack.a -DCMAKE_INSTALL_PREFIX=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib ..
CC=mpicc FC=mpifort make -j4

5. fftw3安装

fftw3并不是siesta必须的，只是在编译siesta之后编译Util文件夹的时候, STM/ol-stm文件夹的Makefile需要指定FFTW位置，而且需要--enable-float

CC=gcc-9 Fc=gfortran-9 ./configure --prefix=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9 --enable-mpi --enable-float --enable-openmp
make -j4
make install

5. siesta安装

wget https://launchpad.net/siesta/4.0/4.0.2/+download/siesta-4.0.2.tar.gz
tar zxvf siesta-4.0.2.tar.gz
cd siesta-4.0.2
cd Obj
sh ../Src/obj_setup.sh
CC=gcc-9 FC=gfortran-9 ../Src/configure --with-blas=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib/libopenblas.a --with-lapack=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9/lib/liblapack.a --with-scalapack=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/software/scalapack-2.2.2/libscalapack.a --prefix=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/siesta --enable-mpi

报错configure: error: cannot guess build type； you must specify one‘，这是因为 uname -a 显示的是aarch64，在config.guess种找不到对应的，因此需要在config.guess文件增加该选项，通过vim打开文件，增加aarch64判断

    arm*:Linux:*:*)
        echo ${UNAME_MACHINE}-unknown-linux-gnu
        exit 0 ;;
    //增加一下内容
    aarch64*:Linux:*:*)
        echo ${UNAME_MACHINE}-unknown-linux-gnu
        exit 0 ;;

make siesta

cd ../Util
vi STM/ol-stm/Src/Makefile
#修改FFTW-ROOT
FFTW_ROOT=/HOME/nscc-gz/nscc-gz_qmo3/HDD_POOL/install/mathlib-gcc9
sh build_all.sh

报错及解决

1. gcc: fatal error: cannot execute 'f951': execvp: No such file or directory
   
   原因：gcc和mpif90版本不同，将Makefile和Makefile.include里面所有gcc改成gcc-9,g++改成g++-9