batch_large_BSG.slurm

#!/bin/bash
#SBATCH -J benchBSG
#SBATCH -C BDW28
#SBATCH -t 01:30:00
#SBATCH --nodes=70
#SBATCH --ntasks=280
#SBATCH --ntasks-per-node=4
#SBATCH --cpus-per-task=7
#SBATCH --threads-per-core=1

module purge
module load gcc/6.2.0 intel/18.1 intelmpi/2018.1.163 cmake/3.16.1

export PATH=GROMACS_HOME/bin:$PATH
export LD_LIBRARY_PATH=GROMACS_HOME/lib64:$LD_LIBRARY_PATH
export PKG_CONFIG_PATH=GROMACS_HOME/lib64/pkgconfig:$PKG_CONFIG_PATH
export GMXBIN=GROMACS_HOME/bin
export GMXLDLIB=GROMACS_HOME/lib64
export GMXDATA=GROMACS_HOME/share/gromacs

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export KMP_HW_SUBSET=1T
export KMP_AFFINITY=compact,1,0,granularity=fine

srun -n $SLURM_NTASKS  gmx_mpi mdrun -g -pin off -notunepme -maxh 0.9 -ntomp $SLURM_CPUS_PER_TASK -nsteps 1200000 -noconfout -s systWT250nsGr2018woEne.tpr  -deffnm benchBSG -resethway
grep Performance slurm* > results