GridMD is a C++ class library intended for constructing simulation applications and running them in
distributed environments. The library abstracts away from details of distributed environments, so that almost no knowledge of distributed computing is required from a physicist working with the library. She or he just uses GridMD function calls inside the application C++ code to perform parameter sweeps or other tasks that can be distributed at run-time. In this paper we briefly review the GridMD architecture. We also describe the job manager component which submits jobs to a remote system. The C++ source code of our PBS job manager may be used as a standalone tool and it is freely available as well as the full library source code. As illustrative examples we use simple expression evaluation codes and the real application of Coulomb cluster explosion simulation by Molecular Dynamics.
We report on simulation technique and benchmarks for molecular dynamics simulations of the relaxation processes in solids and liquids using the graphics processing units (GPUs). The implementation of a manybody potential such as the embedded atom method (EAM) on GPU is discussed. The benchmarks obtained by LAMMPS and HOOMD packages for simple Lennard-Jones liquids and metals using EAM potentials are presented for both Intel CPUs and Nvidia GPUs. As an example the crystallization rate of the supercooled Al melt is computed.