A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1024 Cray T3E processors

A suite of scalable molecular-dynamics (MD) algorithms has been developed f or materials simulations. The linear scaling MD algorithms encompass a wide spectrum of physical reality: (i) classical MD based on a many-body intera tomic potential model; (ii) environment-dependent, variable-charge MD: (iii ) quantum mechanical MD based on the tight-binding method; and (iv) self-co nsistent quantum MD based on the density functional theory. Benchmark tests on 1024 Gray T3E processors including 1.02-billion-atom many-body and 22 5 00-atom density functional MD simulations demonstrate that these algorithms are highly scalable. A design-space diagram spanning seven decades of syst em size and computational time is constructed for materials scientists to d esign an optimal MD simulation incorporating maximal physical realism withi n a given computational budget. (C) 2000 Elsevier Science B.V. All rights r eserved.