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High Performance Computing

Basic Libraries/utilities​

sudo apt install make
sudo apt install gcc
sudo apt install gfortran

MPI Libraries​

sudo apt install mpich

Math Libraries​

FFTW

sudo apt install libfftw3-3

LAPACK, BLAS, TMGLIB Resources: http://www.netlib.org/lapack/

wget https://github.com/Reference-LAPACK/lapack/archive/refs/tags/v3.10.0.tar.gz
tar -xzvf v3.10.0.tar.gz
cd lapack-3.10.0
cp make.inc.example make.inc
make blaslib
make lapacklib
make tmglib
sudo cp librefblas.a /usr/local/lib/libblas.a
sudo cp liblapack.a /usr/local/lib/liblapack.a
sudo cp libtmglib.a /usr/local/lib/libtmg.a

Intel oneAPI and MKL​

# download Intel oneAPI Base Toolkit
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18673/l_BaseKit_p_2022.2.0.262_offline.sh

# launch the interactive cli installation
# sh ./l_BaseKit_p_2022.2.0.262_offline.sh -a --cli

# list components included in oneAPI Base Toolkit
# sh ./l_BaseKit_p_2022.2.0.262_offline.sh -a --list-components

# install a subset of components
sh ./l_BaseKit_p_2022.2.0.262_offline.sh -a --silent --eula accept --components intel.oneapi.lin.dpcpp-cpp-compiler:intel.oneapi.lin.mkl.devel

# remove installer
rm l_BaseKit_p_2022.2.0.262_offline.sh

# download, install HPC Toolkit
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18679/l_HPCKit_p_2022.2.0.191_offline.sh
sh ./l_HPCKit_p_2022.2.0.191_offline.sh -a --silent --eula accept
rm l_HPCKit_p_2022.2.0.191_offline.sh

# download, install MKL library
wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18483/l_onemkl_p_2022.0.2.136_offline.sh
sh ./l_onemkl_p_2022.0.2.136_offline.sh -a --silent --eula accept
rm l_onemkl_p_2022.0.2.136_offline.sh

# source oneAPI environment variables
source /opt/intel/oneapi/setvars.sh
# source /opt/intel/oneapi/setvars.sh intel64 --force

Compile Intel FFTW​

cd ${MKLROOT}/interfaces/fftw3xf
make libintel64
cp libfftw3xf_intel.a ${MKLROOT}/lib/

OpenMPI​

# compile Open MPI with intel compiler
wget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.4.tar.gz
tar zxvf openmpi-4.1.4.tar.gz
cd openmpi-4.1.4
./configure --prefix=/opt/openmpi CC=icc CXX=icpc F77=ifort FC=ifort
make -j4
make -j4 install
echo 'export PATH=/opt/openmpi/bin:$PATH' >> ~/.bashrc
source ~/.bashrc

Resources​