Created
July 5, 2017 15:53
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OpenMM Grace Slurm Job script
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#!/bin/bash | |
#SBATCH --partition=gpu | |
#SBATCH --job-name=install | |
#SBATCH --ntasks=1 --nodes=1 | |
#SBATCH --mem-per-cpu=6000 | |
#SBATCH --time=1:00:00 | |
#SBATCH --mail-type=ALL | |
#SBATCH --mail-user=leela.dodda@yale.edu | |
#SBATCH --gres=gpu:4 | |
module load Langs/Python/3.5-anaconda | |
source activate /home/fas/jorgensen/lsd9/CINF-COMP | |
module load GPU/Cuda/8.0 | |
python simulate_charmm_gui.py |
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