NRMC - a GPU code for N-Reverse Monte Carlo modeling of fluids in confined media

NRMC is a parallel code for performing N-Reverse Monte Carlo modeling of fluids in confined media [V. Sánchez-Gil, E. G. Noya and E. Lomba, J. Chem. Phys. 140, 024504 (2014)]. This method is an extension of the usual Reverse Monte Carlo method to obtain structural models of confined fluids compatible with experimental diffraction patterns, specifically designed to overcome the problem of slow diffusion that can appear under conditions of tight confinement. Most of the computational time in N-Reverse Monte Carlo modeling is spent in the evaluation of the structure factor for each trial configuration, a calculation that can be easily parallelized. Implementation of the structure factor evaluation in NVIDIA® CUDA so that the code can be run on GPUs leads to a speed up of up to two orders of magnitude.NRMC是一款用于对受限介质内流体进行N反向蒙特卡洛（N-Reverse Monte Carlo）建模的并行代码[引用自V. Sánchez-Gil、E. G. Noya与E. Lomba，《化学物理学报》140卷，024504 (2014)]。该方法是常规反向蒙特卡洛方法的扩展版本，用于获取与实验衍射图样兼容的受限流体结构模型，其设计初衷是解决强受限条件下可能出现的扩散缓慢问题。在N反向蒙特卡洛建模过程中，绝大多数计算耗时均用于为每个试算构型计算结构因子（structure factor），而该计算可轻松实现并行化。通过采用NVIDIA® CUDA实现结构因子的计算，使代码可在图形处理器（GPU）上运行，最终可实现最高达两个数量级的加速。