摘要
Empirical potential structure refinement 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.
基金
supported by the National Key Research and Development Program of China(No.2017YFA-0403703)
the National Natural Science Foundation of China(No.U1830205,No.21674020).
