GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis tools. Several advanced techniques for free-energy calculations are supported. In version 5, it reaches new performance heights, through several new and enhanced parallelization algorithms. These work on every level; SIMD registers inside cores, multithreading, heterogeneous CPU-GPU acceleration, state-of-the-art 3D domain decomposition, and ensemble-level parallelization through built-in replica exchange and the separate Copernicus framework. The latest best-in-class compressed trajectory storage…

• UD
  U.S. Department of Energy

  Award: 287703
• IC
  Intel Corporation
• SE
  Swedish e-Science Research Centre
• V
  Vetenskapsrådet

  Award: 2013-5901
• CS
  Centro Svizzero di Calcolo Scientifico
• NS
  National Supercomputing Centre Singapore
• OO
  Office of Science
• ER
  European Research Council

  Award: 258980
• BA
  Biological and Environmental Research
• OR
  Oak Ridge National Laboratory