Comparative NAMD benchmarking on BlueGene/P

Series of benchmarking of 210K atoms of inverse micelle/oil/water system have been carried out on Bulgarian BlueGene/P at Bulgarian Supercomputing Centre and on computational resources of Armenian National Grid Initiative (ArmGrid). The experiments show that the linear increase of speed of calculation with the increase of number of processors has been obtained. It should be noted that no saturation is observed and finally we received 0.121day/ns using 4096 processors of BlueGene/P, meanwhile the data within the ArmGrid infrastructures shows the breakdown in scaling, which is depends on communication time between processors.