Order-N tight-binding molecular dynamics on parallel computers Original Research Article

A recently proposed order-N method for tight-binding molecular dynamics is implemented on parallel machines. The Fortran code, written for the parallel computer CM-5, uses a general message passing library, being therefore highly portable. The main subjects of this implementation, which are matrix partition and sparse matrix multiplication, are discussed in detail. We describe the assignment of work to each processor and the parallelization of sparse matrix multiplications. The performance of our parallel programs is analyzed by timing tests on a CM-5. It is shown that the program is both weakly and strongly scalable. With the present code, tight-binding molecular dynamics simulations in systems with up to 85184 carbon atoms are possible on a CM-5 with 512 processors.