Computer simulation of liquids
Computer simulation of liquids
Blue Matter, an application framework for molecular simulation on blue gene
Journal of Parallel and Distributed Computing - High-performance computational biology
Performance Models on QCDOC for Molecular Dynamics with Coulomb Potentials
International Journal of High Performance Computing Applications
Overview of the QCDSP and QCDOC computers
IBM Journal of Research and Development
Hi-index | 0.01 |
We present an application of the Ewald algorithm for electrostatic force computation on a supercomputer with a torus network, like those on QCDOC and BlueGene/L. Typical bio-molecular systems have thousands, possibly millions of atoms interacting, with simulation time ranging from microseconds to milliseconds. The most dominant time consuming calculation for bio-molecules is the electrostatic interactions. The importance of an efficient all-gather method is discussed, in particular for QCDOC since it does not have a network specific for global communication like the tree network on BlueGene/L. In addition, we demonstrate the ability for QCDOC to run non QCD (Quantum Chromodynamics) applications, in particular, electrostatic force computation on bio-molecules.