安装软件

sudo apt-get install environment-modules -y

# CUDA
# https://docs.nvidia.com/cuda/cuda-installation-guide-linux/index.html#runfile-installation
# we have to choose runfile, to install it in custom directory.

# Disable the Nouveau drivers
# Test: lsmod | grep nouveau, if prints anything then Nouveau is not disabled.
echo -e "blacklist nouveau\noptions nouveau modeset=0" | sudo tee -a  /etc/modprobe.d/blacklist-nouveau.conf
sudo update-initramfs -u
sudo reboot

# install CUDA
# first go to https://developer.nvidia.com/cuda-downloads to download the newest version of cuda, for example
wget https://developer.download.nvidia.com/compute/cuda/12.5.0/local_installers/cuda_12.5.0_555.42.02_linux.run
sudo sh cuda_12.5.0_555.42.02_linux.run

# then install the old toolkits
wget https://developer.download.nvidia.com/compute/cuda/11.8.0/local_installers/cuda_11.8.0_520.61.05_linux.run
sudo sh cuda_11.8.0_520.61.05_linux.run --silent --toolkit --toolkitpath=/opt/cuda/11.8
wget https://developer.download.nvidia.com/compute/cuda/12.3.2/local_installers/cuda_12.3.2_545.23.08_linux.run
sudo sh cuda_12.3.2_545.23.08_linux.run --silent --toolkit --toolkitpath=/opt/cuda/12.3

# finally uninstall the newest toolkit
sudo /usr/local/cuda-12.5/bin/cuda-uninstaller

sudo apt-get install python3-pip
sudo apt-get install python3-dateutil

export OPSSL_VER=3.0.8

wget https://www.openssl.org/source/openssl-$OPSSL_VER.tar.gz
wget https://www.openssl.org/source/openssl-$OPSSL_VER.tar.gz.sha256
sha256sum openssl-$OPSSL_VER.tar.gz
cat openssl-$OPSSL_VER.tar.gz.sha256
rm openssl-$OPSSL_VER.tar.gz.sha256

tar -xzvf openssl-$OPSSL_VER.tar.gz
cd openssl-$OPSSL_VER/
./config --prefix=/opt/OpenSSL/$OPSSL_VER --openssldir=/opt/OpenSSL/$OPSSL_VER shared zlib
make -j
make test

sudo make install

sudo apt-get install libbz2-dev libncurses5-dev libncursesw5-dev libgdbm-dev  liblzma-dev libsqlite3-dev tk-dev uuid-dev libreadline-dev libffi-dev


export OPSSL_VER=3.0.8
export LDFLAGS=-L/opt/OpenSSL/$OPSSL_VER/lib64
export LD_LIBRARY_PATH=/opt/OpenSSL/$OPSSL_VER/lib64

# ensure you export these env vars before configure!!!

# Go to python.org download corresponding versino of .xz format
# usually you should check which version is the newest

export PY_VER=3.8.12
export PY_VER=3.10.13
export PY_VER=3.12.2

wget https://www.python.org/ftp/python/$PY_VER/Python-$PY_VER.tar.xz --no-check-certificate


# ****bigMem2 needs to remove the --with-lto option****

tar -xvf Python-$PY_VER.tar.xz && cd Python-$PY_VER
LDFLAGS="${LDFLAGS} -Wl,-rpath=/opt/OpenSSL/$OPSSL_VER/lib64" ./configure --enable-optimizations --enable-loadable-sqlite-extensions --enable-ipv6 --enable-big-digits --with-lto --with-pymalloc --with-doc-strings --with-openssl=/opt/OpenSSL/$OPSSL_VER --prefix=/opt/Python/$PY_VER > configure.log 2>&1

# check configure.log
# check if configure log shows that ssl support is correctly installed! (check the last part of the log to see if any module is not correctly installed)
grep SSL configure.log

make -j > make.log 2>&1


# check make.log
# make sure no module fails to build! except _dbm only
tail -n 25 make.log


# ****bigMem3 needs to run `ulimit -n 32768` by root before install****
sudo make install

# Copy or create modulefiles
# sudo cp -r modulefiles/Python /etc/modulefiles

sudo ln -s /opt/Python/$PY_VER/bin/python3 /opt/Python/$PY_VER/bin/python
sudo ln -s /opt/Python/$PY_VER/bin/pip3 /opt/Python/$PY_VER/bin/pip

sudo /opt/Python/$PY_VER/bin/python3 -m pip install --upgrade pip
sudo /opt/Python/$PY_VER/bin/python3 -m pip install pandas polars scikit-learn numpy matplotlib requests

wget https://github.com/OpenMathLib/OpenBLAS/releases/download/v0.3.26/OpenBLAS-0.3.26.tar.gz
tar -xvf OpenBLAS-0.3.26.tar.gz
cd OpenBLAS-0.3.26
make -j
sudo make install PREFIX=/opt/openblas/0.3.26
cd ..
wget https://github.com/Reference-LAPACK/lapack/archive/refs/tags/v3.11.tar.gz
tar -xvf v3.11.tar.gz
cd lapack-3.11
mkdir build
cd build
CC=gcc CXX=g++ FC=gfortran cmake -DCMAKE_INSTALL_LIBDIR=/opt/lapack/3.11.0/ -DBUILD_SHARED_LIBS=ON ..
make -j
sudo make install

sudo apt-get install libnotify4 libatspi2.0-0 xdg-utils libgbm1 libgtk-3-0 -y
wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/163da6e4-56eb-4948-aba3-debcec61c064/l_BaseKit_p_2024.0.1.46.sh
sudo sh ./l_BaseKit_p_2024.0.1.46.sh -a --silent --eula accept
wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/67c08c98-f311-4068-8b85-15d79c4f277a/l_HPCKit_p_2024.0.1.38.sh
sudo sh ./l_HPCKit_p_2024.0.1.38.sh -a --silent --eula accept

wget https://www.mpich.org/static/downloads/4.2.0/mpich-4.2.0.tar.gz

tar -xvzf mpich-4.2.0.tar.gz

sudo mkdir -p /opt/MPICH/4.2.0
mkdir -p ./tmp_build/mpich-4.2.0

cd ./tmp_build/mpich-4.2.0
../../mpich-4.2.0/configure --prefix=/opt/MPICH/4.2.0 2>&1 | tee c.txt

make 2>&1 | tee m.txt

sudo make install 2>&1 | tee mi.txt

content="#include<stdio.h>
#include\"mpi.h\"

int main(int argc, char *argv[]){
        int totalTaskNum, rankID;

        int rt = MPI_Init(&argc, &argv);
        if(rt != MPI_SUCCESS){
                printf(\"Error starting MPI.\\n\");
                MPI_Abort(MPI_COMM_WORLD, rt);
        }

        MPI_Comm_size(MPI_COMM_WORLD, &totalTaskNum);
        MPI_Comm_rank(MPI_COMM_WORLD, &rankID);

        printf(\"Hello, world! %dth of totalTaskNum = %d\\n\", rankID, totalTaskNum);

        MPI_Finalize();

        return 0;
}"

echo "$content" > test_mpi.cpp

mpic++ test_mpi.cpp -o test_mpi.x
mpiexec -n 4 ./test_mpi.x

rm -r mpich-4.0.2/
rm -r ./tmp_build/
rm mpich-4.2.0.tar.gz