(377g) Multi-GPU Electrostatics and Rigid Bodies in HOOMD-Blue 2.0
AIChE Annual Meeting
2016
2016 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Software Engineering in and for the Molecular Sciences
Tuesday, November 15, 2016 - 2:08pm to 2:20pm
We report on the addition of a scalable particle-particle particle-mesh (PPPM) implementation to HOOMD-blue 2.0, which is capable of calculating the long-ranged Coulomb interaction efficiently on several GPUs using spatial domain decomposition and the Ewald summation. The method is based upon a scalable implementation of the Fast Fourier Transform (FFT) in MPI and on the CUDA FFT library (CUFFT) and uses internal block-cyclic data representations and vector radix transforms to speed up the calculation. We also present on a redesigned capability of HOOMD-blue to integrate the equations of motion for rigid bodies composed of smaller particles, which readily scales to many GPUs and allows for easy creation of copies of identical rigid bodies.