Solvated and generalised Born calculations differences using GPU CUDA and multi-CPU simulations of an antifreeze protein with AMBER

Abstract

While there has been an increase in the number of biomolecular computational studies employing graphics processing units (GPU), results describing their use with the molecular dynamics package AMBER with the CUDA implementation are scarce. No information is available comparing MD methodologies pmemd.cuda, pmemd.mpi or sander.mpi, available in AMBER, for generalised Born (GB) simulations or with solvated systems. As part of our current studies with antifreeze proteins (AFP), and for the previous reasons, we present details of our experience comparing performance of MD simulations at varied temperatures between multi-CPU runs using sander.mpi, pmemd.mpi and pmemd.cuda with the AFP from the fish ocean pout (1KDF). We found extremely small differences in total energies between multi-CPU and GPU CUDA implementations of AMBER12 in 1ns production simulations of the solvated system using the TIP3P water model. Additionally, GPU computations achieved typical one order of magnitude speedups when using mixed precision but were similar to CPU speeds when computing with double precision. However, we found that GB calculations were highly sensitive to the choice of initial GB parametrisation regardless of the type of methodology, with substantial differences in total energies.