AGBNP2 Implicit Solvent Library for Intel® MIC Architecture

A library, implementing the AGBNP2 [1,2] implicit solvation model, was developed, which calculates the nonbonded interactions of a solute with the solvent -- implicit water. The library is to be used in Molecular Dynamics (MD) packages for estimation of solvation free energies and studying of hydration effects.
The library was based on a prevoiusly developed Fortran code [3]. The presented in this paper code was rewritten in C and parallelized with OpenMP. The main objective was to parallelize the code in a way that allows it to run efficiently on Intel Xeon Phi in native mode. However, no efficient utilization of the MIC was observed, as the obtained performance on the coprocessor was an order of magnitute lower than on the CPU.