Realizing method and device for tasks of CPMD (car-parrinello molecular dynamics)

The invention discloses a realizing method and device for computation tasks of CPMD (car-parrinello molecular dynamics). The realizing method comprises steps as follows: acquiring a computation command input by a user; analyzing the computation command, and determining a computation type and a computation parameter contained in the computation command; substituting the computation parameter into a pre-allocated computation command statement corresponding to the computation type, and executing the computation command statement. By the aid of the technical scheme, the realizing process of the computation tasks of the CPMD does not require a command line, the computation tasks can be completed only through simple operation based on a graphical interface, accordingly, the operation difficulty is greatly reduced, the executing efficiency is improved, and the error probability is reduced.