XaNSoNS: GPU-accelerated simulator of diffraction patterns of nanoparticles | Zendy

V.S. Neverov | Zendy

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XaNSoNS: GPU-accelerated simulator of diffraction patterns of nanoparticles

Author(s) -

V.S. Neverov

Publication year - 2017

Publication title -

softwarex

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.528

H-Index - 21

ISSN - 2352-7110

DOI - 10.1016/j.softx.2017.01.004

Subject(s) - cuda , computer science , molecular dynamics , computational science , software , neutron diffraction , diffraction , amorphous silica , amorphous solid , parallel computing , nanoparticle , materials science , crystallography , chemical engineering , chemistry , physics , optics , nanotechnology , computational chemistry , operating system , engineering

XaNSoNS is an open source software with GPU support, which simulates X-ray and neutron 1D (or 2D) diffraction patterns and pair-distribution functions (PDF) for amorphous or crystalline nanoparticles (up to ∼107 atoms) of heterogeneous structural content. Among the multiple parameters of the structure the user may specify atomic displacements, site occupancies, molecular displacements and molecular rotations. The software uses general equations nonspecific to crystalline structures to calculate the scattering intensity. It supports four major standards of parallel computing: MPI, OpenMP, Nvidia CUDA and OpenCL, enabling it to run on various architectures, from CPU-based HPCs to consumer-level GPUs

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