#!/bin/bash
#SBATCH --wait-all-nodes=1
#SBATCH --ntasks-per-node=64
#SBATCH --ntasks=64
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-core=1
#SBATCH --export=ALL
#SBATCH --partition=compute
#SBATCH --exclusive

export PATH=/shared/gromacs-2022.4-acfl/bin:$PATH
export LD_LIBRARY_PATH=/shared/gromacs-2022.4-acfl/lib:$LD_LIBRARY_PATH
export PATH=/shared/openmpi-4.1.4-acfl/bin:$PATH
export LD_LIBRARY_PATH=/shared/openmpi-4.1.4-acfl/lib:$LD_LIBRARY_PATH
module use /shared/arm/modulefiles
module load acfl armpl

[ ! -d /shared/data-gromacs/benchRIB ] && mkdir -p /shared/data-gromacs/benchRIB
cd /shared/data-gromacs/benchRIB

bench=RIB
if [ ! -f bench${bench} ]; then
  wget https://www.mpinat.mpg.de/bench${bench}
  unzip bench${bench}
fi

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
export FI_EFA_FORK_SAFE=1
echo 0 | sudo tee /proc/sys/kernel/yama/ptrace_scope

mpirun -np ${SLURM_NTASKS} --report-bindings gmx_mpi mdrun -v -maxh 0.25 -deffnm bench${bench} -ntomp ${OMP_NUM_THREADS} -resethway &>> bench${bench}.out