diff --git a/GROMACS/slurm-job-1node-12cores.sh b/GROMACS/slurm-job-1node-12cores.sh deleted file mode 100644 index 6fab83c..0000000 --- a/GROMACS/slurm-job-1node-12cores.sh +++ /dev/null @@ -1,25 +0,0 @@ -#!/bin/bash -#SBATCH --job-name=EESSI-demo-GROMACS -#SBATCH --nodes=1 -#SBATCH --ntasks=1 -#SBATCH --cpus-per-task=12 -#SBATCH --time=01:00:00 -#SBATCH --export=NONE - -cd $SLURM_SUBMIT_DIR - -source /cvmfs/pilot.eessi-hpc.org/latest/init/bash - -module load GROMACS/2020.1-foss-2020a-Python-3.8.2 - -if [ ! -f GROMACS_TestCaseA.tar.gz ]; then - curl -OL https://repository.prace-ri.eu/ueabs/GROMACS/1.2/GROMACS_TestCaseA.tar.gz -fi -if [ ! -f ion_channel.tpr ]; then - tar xfz GROMACS_TestCaseA.tar.gz -fi - -rm -f ener.edr logfile.log - -# note: downscaled to just 1k steps (full run is 10k steps) -time gmx mdrun -ntmpi 1 -ntomp $SLURM_CPUS_PER_TASK -s ion_channel.tpr -maxh 0.50 -resethway -noconfout -nsteps 1000 -g logfile