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leelasd/NAMD_GPU_CPU_job.sh

Created April 18, 2018 16:02
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Slurm NAMD GPU + CPU job
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NAMD_GPU_CPU_job.sh
#!/bin/bash
#SBATCH --partition=gpu
#SBATCH --job-name=install
#SBATCH --ntasks=10 --nodes=1
#SBATCH --mem-per-cpu=6000
#SBATCH --time=24:00:00
#SBATCH --mail-type=ALL
#SBATCH --mail-user=leela.dodda@yale.edu
#SBATCH --gres=gpu:1
module load Apps/NAMD/2.11-multicore-CUDA
namd2 +p10 +idlepoll MINIM_EQUL_HEAT.conf > LOG_MINIM_EQUIL
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