#!/bin/bash -l
#SBATCH --job-name=my-soft
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=32
#SBATCH --mem=120G
#SBATCH --time=12:00:00
#SBATCH --constraint=skylake
#SBATCH --output my-soft-job_%j.out
#SBATCH --error my-soft-job_%j.err
#SBATCH --mail-user=myemail@....uni-hannover.de
#SBATCH --mail-type=BEGIN,END,FAIL

# Change to work dir
cd $SLURM_SUBMIT_DIR

# Load modules
module load my_necessary_modules

# install software if the executable does not exist
[ -e "$HOME/sw/$ARCH/my-soft/3.1/install/bin/my-soft.exe" ] || {
  mkdir -p $HOME/sw/$ARCH/mysof/3.1/{build,install}
  tar -zxvf $HOME/sw/source/my-soft-3.1.tgz -C $HOME/sw/$ARCH/my-soft/3.1/build
  cd $HOME/sw/$ARCH/my-soft/3.1/build
  ./configure --prefix=$HOME/sw/$ARCH/my-soft/3.1/install
  make
  make install
}

# run my_soft
export LD_LIBRARY_PATH=$HOME/sw/$ARCH/my-soft/3.1/install/lib:$LD_LIBRARY_PATH
srun $HOME/sw/$ARCH/my-soft/3.1/install/bin/my-soft.exe --input file.input