vasp做纳米材料的结构优化后，OUTCAR中最后的原子坐标可以用这段fortran代码来执行提取。-optimization of the structure of nanomaterials vasp do, OUTCAR final atomic coordinates can be used during this fortran code to perform the extraction.

结合GPU高性能编程，提供实战样例程序，包含矩阵乘法，原子操作，热传导，多GPU，多流的代码(Combined with GPU high performance programming, it provides actual sample program, including matrix multiplication, atomic operation, heat conduction, multi GPU, and multi stream code.)

lammps计算原子/分子均方位移，进行后处理(Post-processing of the calculated MSD by using LAMMPS)