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
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