running NAMD with Slurm

From: Seibold, Steve Allan (stevesei_at_ku.edu)
Date: Wed Jan 09 2019 - 09:54:21 CST

Thanks Kim for your response. Here is my Slurm script as follows:

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#!/bin/bash

#SBATCH --job-name=Seibold # Job name
#SBATCH --partition=mridata # Partition Name (Required)
#SBATCH --mail-type=END,FAIL # Mail events (NONE, BEGIN, END, FAIL, ALL)
#SBATCH --mail-user=stevesei_at_ku.edu # Where to send mail
#SBATCH --nodes=2 --ntasks-per-node=15 --mem-per-cpu=250M --time=12:00:00
#SBATCH --output=md7_3BP_%j.log # Standard output and error log

pwd; hostname; date

#module load namd/2.12_multicore

echo "Running on $SLURM_CPUS_ON_NODE cores"

~/NAMD2/NAMD_2.13_Linux-x86_64/namd2 md7_3BP.namd

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Thanks, Steve

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