Ab-initio molecular dynamics calculations: a parallelimplementation of the Car-Parrinello method

摘要

We present a parallel implementation of the Car-Parrinello method(1985) for first principles molecular dynamics simulations, in theParallel Virtual Machine (PVM, version 3.3.4) environment on theCRAY-T3D computer. Parallelism is achieved at the Single ProgramMultiple Data (SPMD) level, dividing among processors the calculationson different columns of a large matrix, containing the electronicwavefunctions of a condensed matter system object of the simulation,written in a plane-wave basis. Fast Fourier Transforms (FFTs) of theseelectronic states are the heaviest computations in the program.Communications are avoided an most of the code, except where the columnsmust be orthogonalized among each other. Even if it is not possible tomake parallel the whole code, we have reached a parallel implementationof the most time-consuming part. We get an excellent behaviour of thispart, and a satisfactory global behaviour