title: Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems.
abstract: The computational efficiency and energy-to-solution of several applications using the GAMESS quantum chemistry suite of codes is evaluated for 32-bit and 64-bit ARM-based computers, and compared to an x86 machine. The x86 system completes all benchmark computations more quickly than either ARM system and is the best choice to minimize time to solution. The ARM64 and ARM32 computational performances are similar to each other for Hartree-Fock and density functional theory energy calculations. However, for memory-intensive second-order perturbation theory energy and gradient computations the lower ARM32 read/write memory bandwidth results in computation times as much as 86% longer than on the ARM64 system. The ARM32 system is more energy efficient than the x86 and ARM64 CPUs for all benchmarked methods, while the ARM64 CPU is more energy efficient than the x86 CPU for some core counts and molecular sizes.
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University , Ames, Iowa 50011-3111, United States.
authors.forename: Kristopher
authors.initials: K
authors.lastname: Keipert
authors.affiliation: Research School of Computer Science, Australian National University , Acton, Australian Capital Territory 0200, Australia.
authors.forename: Gaurav
authors.initials: G
authors.lastname: Mitra
authors.affiliation: Department of Modeling and Simulation, Old Dominion University , Norfolk, Virginia 23529, United States.
authors.forename: Vaibhav
authors.initials: V
authors.lastname: Sunriyal
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University , Ames, Iowa 50011-3111, United States.
authors.forename: Sarom S
authors.initials: SS
authors.lastname: Leang
authors.affiliation: Department of Modeling and Simulation, Old Dominion University , Norfolk, Virginia 23529, United States.
authors.forename: Masha
authors.initials: M
authors.lastname: Sosonkina
authors.affiliation: Research School of Computer Science, Australian National University , Acton, Australian Capital Territory 0200, Australia.
authors.forename: Alistair P
authors.initials: AP
authors.lastname: Rendell
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University , Ames, Iowa 50011-3111, United States.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon