NeuDATool: An Open Source Neutron Data Analysis Tools, Supporting GPU Hardware Acceleration, and Across-computer Cluster Nodes Parallel
作者：Changli Ma, Taisen Zuo, Guisheng Jiao, Zehua Han, Hong Qin, He Cheng*
關鍵字：無序大分子全原子結構分析
論文來源：期刊
具體來源：Chinese Journal of Chemical Physics 33(6), 727-732, 2020
發表時間：2020年
Empirical potential structure refinement (EPSR) is a neutron scattering data
analysis algorithm and a software package. It was developed by the Disordered Materials Group in the British spallation neutron source (ISIS) in 1980s, and aims to construct the most-probable atomic structures of disordered materials in the field of chemical physics. It has
been extensively used during the past decades, and has generated reliable
results. However, it implements a shared-memory architecture with Open
Multi-Processing (OpenMP). With the extensive construction of supercomputer
clusters and the widespread use of graphics processing unit (GPU) acceleration
technology, it is now possible to rebuild the EPSR with these techniques in the
effort to improve its calculation speed. In this study, an open source
framework NeuDATool is proposed. It is programmed in the object-oriented
language C++, can be paralleled across nodes within a computer cluster, and
supports GPU acceleration. The performance of NeuDATool has been tested with
water and amorphous silica neutron scattering data. The test shows that the
software can reconstruct the correct microstructure of the samples, and the
calculation speed with GPU acceleration can increase by more than 400 times,
compared with CPU serial algorithm at a simulation box that has about 100
thousand atoms. NeuDATool provides another choice to implement simulation in
the (neutron) diffraction community, especially for experts who are familiar
with C++ programming and want to define specific algorithms for their analysis.