Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation
A two-level parallel code for Ehrenfest force calculations in ab initio molecular dynamics simulations was developed for a shared memory multiprocessor cluster. Coarse-grain parallelism was implemented by atomic decomposition and a fine-grained parallelism was exploited to perform matrix multiplications. This two-level parallelism efficiently enhances the speed of computations.
two-level parallelism ehrenfest force calculation smp cluster