Skip to main content
The performance of low-cost commercial cloud computing as an alternative in computational chemistry
Journal of Computational Chemistry (2015)
  • Russell F. Thackston
  • Ryan C. Fortenberry, Georgia Southern University
The growth of commercial cloud computing (CCC) as a viable means of computational infrastructure is largely unexplored for the purposes of quantum chemistry. In this work, the PSI4 suite of computational chemistry programs is installed on five different types of Amazon World Services CCC platforms. The performance for a set of electronically excited state single-point energies is compared between these CCC platforms and typical, “in-house” physical machines. Further considerations are made for the number of cores or virtual CPUs (vCPUs, for the CCC platforms), but no considerations are made for full parallelization of the program (even though parallelization of the BLAS library is implemented), complete high-performance computing cluster utilization, or steal time. Even with this most pessimistic view of the computations, CCC resources are shown to be more cost effective for significant numbers of typical quantum chemistry computations. Large numbers of large computations are still best utilized by more traditional means, but smaller-scale research may be more effectively undertaken through CCC services. © 2015 Wiley Periodicals, Inc.

  • cloud computing,
  • PSI4,
  • hardware performance,
  • computational optimization
Publication Date
March 9, 2015
Citation Information
Russell F. Thackston and Ryan C. Fortenberry. "The performance of low-cost commercial cloud computing as an alternative in computational chemistry" Journal of Computational Chemistry Vol. 36 Iss. 12 (2015) p. 926 - 933 ISSN: 1096-987X
Available at: