cndaqiang Web Linux DFT

Intel® oneAPI Toolkits(Intel Parallel Studio XE的代替品)安装使用

2021-01-11
cndaqiang
RSS

Intel® oneAPI Toolkits(Intel Parallel Studio XE的代替品)安装使用
以后个人PC再也不用下载那么大的Intel Parallel Studio XE和定期申请激活码了

参考

Installing Intel® oneAPI Toolkits via APT

Installing Intel® oneAPI Toolkits via YUM (DNF)

Mint19安装记录

centos系可以参考Installing Intel® oneAPI Toolkits via YUM (DNF)

安装

完全按照Installing Intel® oneAPI Toolkits via APT 的教程

cndaqiang@mommint:~/work/tdpw/Restart-2020-12-24/rpmd/RPMD.in_B2$ cd /tmp
cndaqiang@mommint:/tmp$ wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
cndaqiang@mommint:/tmp$ sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
cndaqiang@mommint:/tmp$ echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
cndaqiang@mommint:/tmp$ sudo apt update
#....
(python37) cndaqiang@mommint:/tmp$ sudo apt install intel-basekit
#有点漫长

查找其他的可选安装包

cndaqiang@mommint:/tmp$ sudo apt-cache pkgnames intel | grep kit$
intel-aikit
intel-iotkit
intel-basekit
intel-dlfdkit
intel-renderkit
intel-hpckit

安装编译器

cndaqiang@mommint:/tmp$ sudo apt install intel-hpckit

所有的程序都安装到了/opt/intel,如icc,ifort

cndaqiang@mommint:/tmp$ ls /opt/intel/oneapi/compiler/latest/linux/bin/intel64
codecov  fortcom  fpp  icc  icc.cfg  icpc  icpc.cfg  ifort  ifort.cfg  libcilkrts.so.5  map_opts  mcpcom  profdcg  profmerge  profmergesampling  proforder  tselect  xiar  xiar.cfg  xild  xild.cfg

启用环境

source /opt/intel/oneapi/compiler/latest/env/vars.sh intel64
source /opt/intel/oneapi/mpi/latest/env/vars.sh intel64
source /opt/intel/oneapi/mkl/latest/env/vars.sh intel64

module

各个组件也提供了module file好评

cndaqiang@mommint:/opt/intel/oneapi$ ls mpi/latest/modulefiles
mpi

编译测试

QE-6.6

./configure MPIF90=mpiifort FC=ifort CC=icc

没有问题,数学库也识别了

The following libraries have been found:
  BLAS_LIBS=  -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
  LAPACK_LIBS=
  FFT_LIBS=

编译

make pwall -j20

可以运行

VASP-6.1

tar xvf vasp.6.1.0.tar vasp.6.1.0/
cd vasp.6.1.0/
cp arch/makefile.include.linux_intel makefile.include
echo \$MKLROOT=$MKLROOT >> makefile.include
make
#除了GPU版都编译通过
cndaqiang@mommint:~/code/vasp.6.1.0$ ls bin/
vasp_gam  vasp_ncl  vasp_std

运行正常

cndaqiang@mommint:~/work/vasp/H2O$ mpirun -np 10 vasp_std
 running on   10 total cores
 distrk:  each k-point on   10 cores,    1 groups
 distr:  one band on    1 cores,   10 groups
 using from now: INCAR
 vasp.6.1.0 28Jan20 (build Jan 11 2021 20:12:18) complex

本文首发于我的博客@cndaqiang.
本博客所有文章除特别声明外,均采用 CC BY-SA 4.0 协议 ,转载请注明出处!



评论


广告

目录

广告
访客数据