SC '05 Proceedings of the 2005 ACM/IEEE conference on Supercomputing
Architecture of Qbox: a scalable first-principles molecular dynamics code
IBM Journal of Research and Development
Linearly scaling 3D fragment method for large-scale electronic structure calculations
Proceedings of the 2008 ACM/IEEE conference on Supercomputing
Journal of Computational Physics
Large scale plane wave pseudopotential density functional theory calculations on GPU clusters
Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis
Hi-index | 31.45 |
Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12s per molecular dynamics (MD) step for a 512 atom system using 256GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP.