BENCHMARKING DATA OF GROMACS: GPU AND GROMACS VERSION

Abstract

The parallel scaling of GROMACS package has been studied in detail by estimation the performance of machine in presence of new generation graphical cards. This paper aims to estimate the speedup and performance issues depending on GROMACS network parametrics and as well as the version. The obtained results show that depending on threads/MPI ratio the new version of GROMACS plays rather good than previous one, meanwhile there are cases when the performance values are nearly same. The presence of GPU is significantly increasing the performance scaling up to ten time acceleration. Pinning threads to cores guaranties up to 15-35% increase.