Today’s supercomputers are the most powerful calculating machines ever invented, capable of performing more than a thousand million calculations every second. This gives scientists and engineers a powerful new tool to study the natural world—computer simulation.
By Weronika Filinger, Applications Developer, EPCC
This post was originally published in the EPCC blog.
By Weronika Filinger, Application Developer at EPCC.
Do you use scientific codes in your research? In this article I will describe briefly the process I have undertaken to optimise the parallel performance of a computational chemistry package – TINKER, as part of the EPCC/SSI APES project.
TINKER can be used to perform molecular modelling and molecular dynamics simulations. Originally written in Fortran 77 and currently in the process of being ported to Fortran 90, it has already been parallelised for a shared memory environment using OpenMP. The code does not…