Title
Cloud Automation to Run Large-Scale Quantum Chemical Simulations
Abstract
Scientists and researchers often need to run midscale to large-scale scientific computations on powerful computing machines or platforms. Even with today's available powerful computing platforms, many of these computations still take enormous runtime. With the advent of cloud computing technology, scientists are now able to reduce significantly the computational time by outsourcing computation functions to the cloud systems. We show in this paper how AWS (Amazon Web Services) cloud computing platform can be automated in executing large-scale computationally expensive scientific experiments. Specifically, we show how quantum chemistry simulations can be executed in parallel and in a cluster-based fashion using the publicly available and popular Amazon cloud platform. With Amazon cloud, we were able to reduce the computation time by almost five orders of magnitude. In addition, the paper offers many important useful guidelines, scripts, and commands for scientists and researchers on how to automate and execute parallel and cluster-based scientific jobs on any cloud platform.
Year
DOI
Venue
2018
10.1109/INNOVATIONS.2018.8606027
2018 International Conference on Innovations in Information Technology (IIT)
Keywords
Field
DocType
Cloud Computing,Parallel Processing,Cluster Computing,Scientific Computation
Quantum,Outsourcing computation,Computer science,Computer network,Automation,Amazon web services,Computer cluster,Distributed computing,Scripting language,Cloud computing,Computation
Conference
ISSN
ISBN
Citations 
2325-5498
978-1-5386-6674-6
0
PageRank 
References 
Authors
0.34
6
6
Name
Order
Citations
PageRank
N. AlRayhi100.34
Khaled Salah253569.86
N. Al-Kork300.34
A. Bentiba400.34
Zouheir Trabelsi513627.78
M. Ajmal Azad600.34