Raad2: Gromacs

Sample Small Job File

#!/bin/sh
#SBATCH -J gromacs_test
#SBATCH -p s_long
#SBATCH --qos=sl
#SBATCH --time=01:00:00
#SBATCH --ntasks=8
#SBATCH --output=DemoJob.o%j
#SBATCH --error=DemoJob.o%j
#SBATCH --hint=nomultithread
#SBATCH --gres=craynetwork:0    # Do not remove this line if you are submitting to s_short, s_long and s_debug

# This is a template job to RUN Gromacs package

module load gromacs/465-gnu

srun -n 8 mdrun_mpi -deffnm <file> -pf <file> -px <file>

Sample Large Job File

#!/bin/sh
#SBATCH -J gromacs_job
#SBATCH -p l_long
#SBATCH --qos=ll
#SBATCH --time=01:00:00
#SBATCH --ntasks=24
#SBATCH --output=DemoJob.o%j
#SBATCH --error=DemoJob.e%j
#SBATCH --hint=nomultithread

# This is a template job to RUN Gromacs package on RAAD2

module load gromacs/465-gnu

srun -n 24 mdrun_mpi -deffnm <file> -pf <file> -px <file>