ABSTRACT
Many modern-day computational problems rely on the distributed computing, ranging from the weather prediction, the aircraft design, the nuclear bomb simulation, to the biomolecular modelling. The programs for computational material research, as a rule, rely on distributed computing to tackle the nonlinear many-body problems. The Message Passing Interface is the de facto standard for implementing programs on multiple processors to run in the distributed memory environment. The Open Multi-Processing is an application programming interface. It consists of a set of compiler directives, library routines, and environment variables that influence run-time behaviour. The graphic card process unit has demonstrated its parallel computing power and will be a significant player in the parallel computing paradigm. Its programming is also multiple-thread based. Software will be vital to nano technology and to enabling technologies along the way. The numerical simulation methods for the mechanical and electronic systems in the molecular level will help the design of nanosystems and Nano computers.
