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

• Published in: Computer physics communications Vol. 217; pp. 198 - 203
• Main Authors: Sánchez-Gil, Vicente, Noya, Eva G., Lomba, Enrique
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-08-2017
• Subjects: Adsorption; Modeling; Reverse Monte Carlo; Structure; Zeolites; Reverse Monte Carlo; Adsorption; Structure; Modeling; Zeolites
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/j.cpc.2017.04.008

NRMC is a parallel code for performing N-Reverse Monte Carlo modeling of fluids in confined media [V. Sánchez-Gil, E.G. Noya, E. Lomba, J. Chem. Phys. 140 (2014) 024504]. 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.
Program Title: NRMC_gpu
Program Files doi:http://dx.doi.org/10.17632/kbbgbkn68m.1
Licensing provisions: GNU General Public License 3 (GPL)
Programming language: FORTRAN, C and NVIDIA® CUDA
Supplementary material: An example calculation is provided
External routines/libraries: LAPACK (for gfortran) or Intel® MathKernel for Intel® Fortran (included in Intel’s distribution)
Nature of problem: Determination of structural models of confined fluids compatible with experimental diffractograms
Solution method:N-Reverse Monte Carlo simulations using GPUs