Le Bail fitting; applied crystallography; nonlinear least squares; parallel computing; OpenMP
Le Bail fitting method is procedure used in the applied crystallography mainly during the crystal structure determination. As in many other applications, there is a need for a great performance and short execution time. In this paper, we describe utilization of parallel computing for mathematical operations used in Le Bail fitting. We present an algorithm implementing this method with highlighted possible approaches to its aforementioned parallelization. Then, we propose a sample parallel version using the OpenMP API and its performance results on the real multithreaded system. Further potential for the massive parallelization is also discussed.