RMG (program)

RMG
Stable release	4.1
Written in	C/C++
Operating system	Linux, Unix, Windows, OS X
License	GPL
Website	http://www.rmgdft.org/

RMG (Real Space MultiGrid) is an

Kohn-Sham equations directly on a 3D real space grid without using basis set functions.^[2]

RMG is highly scalable; it has been run on supercomputers with thousands of CPU cores.

Description

RMG's main feature is that it uses real-space mesh as a basis, rather plane waves or other types of basis set functions.

Poisson equation and to accelerate convergence. Mehrstellen discretization, which is shorter ranged than the commonly used than central difference discretization, is used to represent the kinetic energy operator.^[2]

This decreases the cost of processor-to-processor communication, which is advantageous for the use on massively parallel supercomputers.

Domain decomposition is used to assign different regions of space to individual CPU cores or nodes. RMG scales nearly linearly up to 100k processor cores and 20k GPUs on Cray XK6.^[3]

RMG was originally developed in 1993–1994 at

Lapack, ScaLAPACK, FFTW, libxc and spglib.^[3]

RMG runs on laptops, desktops, workstations, clusters or supercomputers. It can run on

Mac OS X operating systems.^[3]