An efficient 3-dim FFT for plane wave electronic structure calculations on massively parallel machines composed of multiprocessor nodes

Three-dimensional Fast Fourier Transforms (FFTs) are the main computational task in plane wave electronic structure calculations. Obtaining a high performance on a large numbers of processors is non-trivial on the latest generation of parallel computers that consist of nodes made up of a shared memory multiprocessors. A non-dogmatic method for obtaining high performance for such 3-dim FFTs in a combined MPI/OpenMP programming paradigm will be presented. Exploiting the peculiarities of plane wave electronic structure calculations, speedups of up to 160 and speeds of up to 130 Gflops were obtained on 256 processors. (C) 2003 Elsevier B.V. All rights reserved.