SPaMD Studio

An integrated platform for Scalable Parallel Materials/Molecular Design/Dynamics modeling, simulation, analysis and visualization at atomic scale

Introduction:

SPaMD is an integrated software platform developed by the research group of Professor Ruifeng Zhang at Beihang University in the past five years. It is dedicated to the calculation, simulation and design of materials at atomic scale, and performance prediction. It is divided into two parts: the SPaMD visualizer and the SPaMD simulator. The software of SPaMD visualizer can realize simple graphical interface under windows and Linux system, quickly realize complex model construction, module parameter setting, analysis window management, etc., and provide users with a whole process integrated working platform of model creation, calculation simulation, performance prediction, result analysis, visual editing, etc. A number of modeling, simulation and analysis technologies and methods are independently developed by the research group. The SPaMD simulator provides a large-scale atomic level simulation function and integrates a variety of classical mechanical simulation methods. It has passed the rigorous hundreds of millions of level non-equilibrium shock wave simulation tests. The platform can not only be controlled by the graphical interface of SPaMD visualizer, but also can be controlled by script or command line, which is convenient to handle batch tasks.

Model creation: it has a powerful ICSD, PCD and ASM structure prototype library, which supports the creation of various crystal structures; it can create models of single crystal, polycrystalline, composite polycrystalline, core-shell structure, doping structure, surface structure, interface structure, nano multilayer film, etc.; it contains Modeling Toolbox supporting dozens of model detail adjustment schemes.

Computational simulation: the SPaMD visualizer provides a simple and easy-to-use modular graphical interface; supports the call of the SPaMD simulator independently developed by the research group, and provides the interface of the free and open-source software LAMMPS simulator, and integrates the rich functional modules such as the quantum mechanics software VASP computing interface; supports synchronous, parallel and parallel control under the windows interface.

Performance prediction: it includes rich static performance prediction and dynamic behavior simulation, and realizes high-throughput whole process simulation, such as high-throughput screening of stress intensity factor at crack tip, concurrent high-throughput tasks of impact simulation under different impact conditions, and high-throughput simulation of interface mechanical response under continuous torsion. The realization of various functions depends on the user interface of the whole process automation design and calculation simulation engine, such as SPaMD simulator and LAMMPS simulator for classical mechanical calculation simulation, and VASP for quantum mechanics calculation in the later stage.

Results analysis: AACSD and AADIS are embedded in two sets of structural analysis software independently developed by the research group, which not only provides conventional CNA, CSP, CNP, baa and other analysis methods, but also supports the orientation analysis OIM, LCO and vector analysis NTA, IDA and SVA proposed by the research group. Support a variety of high-resolution graphics and image format output, support a variety of color matching, mapping, rendering scheme.

License statement：The SPaMD is currently copyrighted and distributed free of charge for academic, scientific, and educational, and non-commercial users with our permission. Commercial users may also use this software with no cost until a license is established, or with a contract for payment for the patent or technical support. This software is provided ‘as it is’ without any expressed or implied warranty.