Test and Analysis GPU-Accelerated in Molecular Dynamics Simulation

Abstract

GPU computing is the use of a graphics processing unit together with a CPU to accelerate large scale scientific and engineering applications, such as molecule simulation. The paper use NVIDIA Tesla C2050NVIDIA GTX580 and NAMD 2.9 simulates three differences molecule systems: Beta2,SET9 and Ubiquitin. We compared and analyzed the results of the simulations experiment, and come to conclusion that the difference molecule systems will get the difference speed accelerated. The computing times of four GPU is nearly half of the time used by one GPU; and this is especially in the case of macromolecules system. Furthermore, from the GPUs memory utilization rate, the larger the protein system is, the higher the memory use of the GPU is. The performance of NVIDIA GTX580 is only half of the NVIDIAC2050. NVIDIA Tesla C2050 is can satisfy an even larger system simulation.