The development and expansion of HOOMD-blue through six years of GPU proliferation
Joshua A. Anderson, Sharon C. Glotzer · arXiv (Cornell University) · 2013
HOOMD-blue is the first general purpose MD code built from the ground up for GPU acceleration, and has been actively developed since March 2007. It supports a variety of force fields and int egrators targeted at soft-matter simulations. As an open so urce project, numerous developers have contributed useful feature additions back to the main code. High performance is the first desig n priority in HOOMD-blue development. Over the years, we have rewritten core computation kernels several times to obtain the best possible performance on each GPU hardware generation. Ease of use is the second priority. Python job scripts allow users to easily configure and control their simulations. Good object-orien ted software engineering practices ensure that HOOMD-blue’s code is easy to extend, both for the users and developers. Extensive validation tests show that HOOMD-blue produces correct results.