Week 3: My Setup!
Aryan R -
Hello everyone! Welcome back and thank you all for keeping up with my journey so far! As promised, this week I will go over the Sol Supercomputer and specific parameters within the files I manipulate.
Sol Specifics
To start off, the public cannot use the Sol Supercomputer as they wish. The first necessity is an ASU account, which most of you probably have by now. However, secondly, one must download the Cisco AnyConnect VPN and must connect to “sslvpn.asu.edu” to access the Sol Shell and the interface hosting the files. If you click on this link without connecting, then you’ll simply get an error.
Whenever I want to do anything on the Sol Supercomputer, I usually need to submit a job, which asynchronously runs the commands I input as the processes happening take multiple hours to execute. Here is an example of what I need in every single job file:
#!/bin/bash
#SBATCH -p htc
#SBATCH -n 28 ##change this number to the number of CPU cores. Each node has 28 cores
#SBATCH –ntasks-per-node=28
#SBATCH -c 1 # number of cores-per-task (defaults to 1 if not specified)
#SBATCH -J Sm3Ru4Sn11Ge2
#SBATCH -t 4:00:00
#SBATCH -o slurm.%j.out
#SBATCH -e slurm.%j.err
#SBATCH –mem-per-cpu=8G
The first line simply confirms that the file submitted for a job indeed has an executable script underneath it. Then, there are a variety of inputs that I can change to tweak the specifics of my jobs. From the number of cores, to the name, to the maximum time it requires, each of these are a crucial part of making sure that the end result is something that can be properly executed.
VASP Inputs
Here is an example of the first section that I can change within a VASP file:
&CONTROL
title = ‘Sm3Ru4Sn11Ge2’
calculation = “scf”,
restart_mode = ‘from_scratch’
prefix=’Sm3Ru4Sn11Ge2′ ! give it a name to job
pseudo_dir = ‘./’,
outdir=’./output’
verbosity = ‘high’,
disk_io = ‘low’
These are the relatively basic parameters, from name, to the type of calculation, to the amount of information I request. The provided snippets are only a small percentage of the inputs that I have the option to change in any one of the dozens of jobs I must execute.
Hopefully, I can delve into those in further detail next week! Thanks and see you then!