AlmaLinux 9@WSL2 インストールメモ

.bashrc

# Intel oneAPI environment
if [ -f /opt/intel/oneapi/setvars.sh ]; then
source /opt/intel/oneapi/setvars.sh >/dev/null 2>&1
fi

# Pure-MPI-oriented defaults
export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=1

# HDF5 built with ifx
export HDF5_ROOT=/home/share/hdf5-ifx-1.14.6
export PATH="$HDF5_ROOT/bin:$PATH"
export LD_LIBRARY_PATH="$HDF5_ROOT/lib:${LD_LIBRARY_PATH:-}"

# Wannier90
export WANNIER90_ROOT=/home/share/wannier90-3.1.0-ifx
export PATH="$WANNIER90_ROOT/bin:$PATH"

# WIEN2k
export WIENROOT=/home/share/WIEN2k_24.1

case ":$PATH:" in
*":$WIENROOT:"*) ;;
*) export PATH="$WIENROOT:$PATH" ;;
esac

ulimit -s unlimited

eval "$(perl -I$HOME/perl5/lib/perl5 -Mlocal::lib=$HOME/perl5)"

# 実行時
% mpirun -np 4 ...

とすると、使われるコアは最大 4 x OMP_NUM_THREADS x MKL_NUM_THREADS


# .bashrc
      

      
# Source global definitions
      
if [ -f /etc/bashrc ]; then
      
	. /etc/bashrc
      
fi
      

      
# User specific environment
      
if ! [[ "$PATH" =~ "$HOME/.local/bin:$HOME/bin:" ]]
      
then
      
    PATH="$HOME/.local/bin:$HOME/bin:$PATH"
      
fi
      
export PATH
      

      
# Uncomment the following line if you don't like systemctl's auto-paging feature:
      
# export SYSTEMD_PAGER=
      

      
# User specific aliases and functions
      
if [ -d ~/.bashrc.d ]; then
      
	for rc in ~/.bashrc.d/*; do
      
		if [ -f "$rc" ]; then
      
			. "$rc"
      
		fi
      
	done
      
fi
      

      
unset rc
      
# Recommended for large WIEN2k calculations
      
ulimit -s unlimited
      

      
# Intel oneAPI environment
      
if [ -f /opt/intel/oneapi/setvars.sh ]; then
      
    source /opt/intel/oneapi/setvars.sh >/dev/null 2>&1
      
fi
      

      
# Scientific software roots
      
export HDF5_ROOT=/home/share/hdf5-ifx-1.14.6
      
export WANNIER90_ROOT=/home/share/wannier90-3.1.0-ifx
      
export VASPROOT=/home/share/vasp.6.6.1
      
export WIENROOT=/home/share/WIEN2k_24.1
      

      
# HDF5 shared libraries
      
if [[ ":${LD_LIBRARY_PATH:-}:" != *":$HDF5_ROOT/lib:"* ]]; then
      
    export LD_LIBRARY_PATH="$HDF5_ROOT/lib${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}"
      
fi
      

      
# Executable search paths
      
if [[ ":$PATH:" != *":$HDF5_ROOT/bin:"* ]]; then
      
    export PATH="$HDF5_ROOT/bin:$PATH"
      
fi
      

      
if [[ ":$PATH:" != *":$WANNIER90_ROOT/bin:"* ]]; then
      
    export PATH="$WANNIER90_ROOT/bin:$PATH"
      
fi
      

      
if [[ ":$PATH:" != *":$WIENROOT:"* ]]; then
      
    export PATH="$WIENROOT:$PATH"
      
fi
      

      
if [[ ":$PATH:" != *":$VASPROOT/bin:"* ]]; then
      
    export PATH="$VASPROOT/bin:$PATH"
      
fi
      

      
# Pure-MPI-oriented defaults
      
export OMP_NUM_THREADS=1
      
export MKL_NUM_THREADS=1
      

      

      
# added by WIEN2k: BEGIN
      
# --------------------------------------------------------
      
alias lsi="ls -aslp *.in*"
      
alias lso="ls -aslp *.output*"
      
alias lsd="ls -aslp *.def"
      
alias lsc="ls -aslp *.clm*"
      
alias lss="ls -aslp *.scf* */*.scf"
      
alias lse="ls -aslp *.error"
      
alias LS="ls -aslp | grep /"
      
alias pslapw="ps -ef |grep "lapw""
      
alias cdw="cd /home/tkamiya/Work"
      
if [ "$OMP_NUM_THREADS" = "" ]; then export OMP_NUM_THREADS=4; fi
      
#export LD_LIBRARY_PATH=.....
      
export EDITOR="code"
      
export SCRATCH=/home/tkamiya/tmp
      
if [ "$WIENROOT" = "" ]; then export WIENROOT=/home/share/WIEN2k_24.1; fi
      
export W2WEB_CASE_BASEDIR=/home/tkamiya/Work
      
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
      
export PDFREADER=xpdf
      
export PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.
      
export OCTAVE_EXEC_PATH=${PATH}::
      
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
      

      
export PATH=$PATH:$WIENROOT:.
      
ulimit -s unlimited
      
alias octave="octave -p $OCTAVE_PATH"
      
# --------------------------------------------------------
      
# added by WIEN2k: END