Skip to content

Instantly share code, notes, and snippets.

@JonasR

JonasR/run_test.sh

Created June 29, 2012 17:47
Show Gist options
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save JonasR/3019572 to your computer and use it in GitHub Desktop.
Save JonasR/3019572 to your computer and use it in GitHub Desktop.
Download ZIP
A sample script for testing LRZ environment and correct AGroS functionality
Raw
run_test.sh
#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fod/mapra/agrosRuns/P182L/P182L.out
#SBATCH -D /home/hpc/pr58ni/di34fod/mapra/agrosRuns/P182L/
#SBATCH -J 2gjxP182L_MD
#SBATCH --partition=mpp1_inter
#SBATCH --get-user-env
#SBATCH --ntasks=16
#SBATCH --mail-type=end
#SBATCH --mail-user=reeb@in.tum.de
#SBATCH --export=NONE
#SBATCH --time=02:00:00
source /etc/profile.d/modules.sh
module load gromacs
export PATH="$HOME/mapra/AGroS:$PATH"
AGroS 2gjx182L.pdb -dir /home/hpc/pr58ni/di34fod/mapra/agrosRuns/P182L/ -threads 16 -v
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment