Accelerated Molecular Mechanical and Solvation Energetics on Multicore CPUs and Manycore GPUs

Despite several reported acceleration successes of programmable GPUs (Graphics Processing Units) for molecular modeling and simulation tools, the general focus has been on fast computation with small molecules. This was primarily due to the limited memory size on the GPU. Moreover simultaneous use of CPU and GPU cores for a single kernel execution - a necessity for achieving high parallelism - has also not been fully considered.

We present fast computation methods for molecular mechanical (Lennard-Jones and Coulombic) and generalized Born solvation energetics which run on commodity multicore CPUs and manycore GPUs. The key idea is to trade off accuracy of pairwise, long-range atomistic energetics for higher speed of execution. A simple yet efficient CUDA kernel for GPU acceleration is presented which ensures high arithmetic intensity and memory efficiency. Our CUDA kernel uses a cache-friendly, recursive and linear-space octree data structure to handle very large molecular structures with up to several million atoms. Based on this CUDA kernel, we present a hybrid method which simultaneously exploits both CPU and GPU cores to provide the best performance based on selected parameters of the approximation scheme. Our CUDA kernels achieve more than two orders of magnitude speedup over serial computation for many of the molecular energetics terms. The hybrid method is shown to be able to achieve the best performance for all values of the approximation parameter.

The source code and binaries are freely available as PMEOPA (Parallel Molecular Energetic using Octree Pairwise Approximation) and downloadable from http://cvcweb.ices.utexas.edu/software.