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J Comput Chem. 2015 May 5;36(12):926-33. doi: 10.1002/jcc.23882. Epub 2015 Mar 9.

The performance of low-cost commercial cloud computing as an alternative in computational chemistry.

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Department of Information Technology, Georgia Southern University, Statesboro, Georgia, 30460-8150.


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.


PSI4; cloud computing; computational optimization; hardware performance


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