Vasp-mn.s

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#!/bin/bash
#BSUB -J name_of_job
#BSUB -q class_c 
#BSUB -n 16 
#BSUB -W 23:59
#BSUB -o o_name_of_job.%J
#BSUB -e e_name_of_job.%J
#BSUB -u youremail@iciq.es
#BSUB -R"span[ptile=16]"

### Load environment variables ###########
module load VASP/5.3.3

### Run job ##############################
mpirun vasp.complex ; rm CHG* W*

Notes:

• #BSUB -n must be a multiple of 16
• #BSUB -R"span[ptile=16]" assures that your processors are arranged in groups of 16.
• Efficiency of VASP decreases grossly if more than 64 processors are used.
• There is a script to generate automatically this job file. See rungen
• Improve your performance using NSW: The_INCAR_file