Inverse Molecular Dynamics Modeling Performance on GPU Architectures for a Problem of Fracture

The recent growth of General Purpose Graphic Processor Units (GPGPUs) technologies as well as the ongoing need for linking usability performance with structural materials processing and design across many length and time scales have motivated the present work. The inverse problem of determining the Lennard-Jones potential governing the fracture dynamics of atoms comprising a sheet of metal under tension, is used to examine the feasibility of utilizing efficiently GPGPU architectures. The implementation of this inverse problem under a molecular dynamics framework verifies the ability of this methodology to deliver the intended results. Subsequently, a sensitivity analysis is performed on GPGPU-enabled hardware to examine the effect of the size of the problem under consideration on the efficiency of various combinations of GPGPU and Central Processing Unit (CPU) cores. Speedup factors are determined relative to a single core CPU of a quad core processor.