Parallelisation of nonequilibrium molecular dynamics code for polymer melts using OpenMP

The parallelisation of a sequential nonequilibrium molecular dynamics (NEMD) code for simulating polymer melts is presented. The issues impacting the efficiency of the parallel executable are probed. Various techniques, such as loop interchange, loop fusion and code restructure, have been applied to the incremental OpenMP parallelisation. Significant performance improvement and speed up are achieved for large sized systems when the parallelized code is compared to the existing sequential code. The parallelised code has successfully been applied to simulate the shear rheology of a polymer melt system.