Solving the Many-Body Polarization Problem on GPUs: Application to MOFs

Massively Parallel Monte Carlo, an in-house computer code available at http://code.google.com/p/mpmc/, has been successfully utilized to simulate interactions between gas phase sorbates and various metal-organic materials. In this regard, calculations involving polarizability were found to be critical, and computationally expensive. Although GPGPU routines have increased the speed of these calculations immensely, in its original state, the program was only able to leverage a GPUs power on small systems. In order to study larger and evermore complex systems, the program model was modified such that limitations related to system size were relaxed while performance was either increased or maintained. In this project, parallel programming techniques learned from the Blue Waters Undergraduate Petascale Education Program were employed to increase the efficiency and expand the utility of this code.