Parallel embedded-atom method simulations with delayed electron density approximations

The embedded-atom method (EAM) is a popular tcchni;!ue for the atomic simulation of meals and alloys. The EAM procedure involves two computational phases; the first to e,,aluate electron densities and the second to evatua~e e ~ energies and repulsive forces. Substantial computational ce ~ts are required for each phase, particularly for khe simaJafio¢ of large particle systems. On distributed-memory a:i:hitectu~es each phase also requires communication overhead, parallel efficiency. We introduce a pseudo-EAM tPEAM) technique to improve the performaace for particle s i m ¢ ~ of metals. The key PEAM procedure is the approximation of electron densities from the previous fimestep, at~,wi~ computations to be performed in a single phase. We demonstrate the efficiency of the PEAM procedure and show ~ R produces identical behavior to EAM systems. On I~oth serial and parallel architectures, PEAM simulations are near|), twice as fast as EAM simulations for the same atomic system. PACS: 61.50.Ah; 2.70.Ns; 31.15.Qg Keyv~'ords: Molecular dynamics; Embedded-atom method; Parallel computing