Implementation of Parallelization and Nano Simulation using Multi-Scale Modeling on various HPC setups Rohit Pathak, and Satyadhar Joshi Abstract- We have implemented multifarious aspects of nano simulation using multi scale modeling on various HPC (High Performance Computing) setups. Distribution of jobs from macro to nano scale has been shown which holds the essence of simulation at nano scale. This distribution is substantiated on MPI (Message Passing Interface) and PVM (Parallel Virtual Machine) on MATLAB, Linux and WCCS (Windows Compute Cluster Server) environments. In this paper we have shown the connections and a novel way of implementing multi scale computations on an HPC setup. We have also compared the implementation of MPI and PVM based HPC setup for MATLAB, Linux and WCCS environments. The selection criteria for identification and proposition of the tool, protocol and environment for an HPC setup plays an important role in deciding the tool to be used. Comparison of the advantages and disadvantages of each of the methodologies being put forward. MPI.NET was used under WCCS where C# was used. The latest versions were used for PVM Linux based setup where Open SUSE Linux was used as the operating system. The main two criteria user friendly and performance were compared and the recommendations are made for making the right balance between them. I. INTRODUCTION mportance of HPC and multi scale modeling are eminent in current era where nanotechnology plays a very important role. Various models for HPC have been proposed but very less has been talked about different models available for an HPC based setup for multi scale modeling. Because each simulation needs a model of an HPC setup which has its advantages and disadvantages, so we need to take into consideration many aspects before deciding our requirements. Multi scale modeling poses some challenges which can be met by choosing the appropriate environment for HPC. Also the cost of the HPC setups may vary so it is important to select things as per our needs. Combination of continuum mechanics with quantum simulations is shown with the essence of multi scale modeling and simulation of Nanosystems [1]. Thus a basic foundation in this regard has been laid but its application on HPC setup still needs to be implemented which has been shown in this paper. As shown in fig.1 we have distributed our computations in various computational domains as per the HPC setup. In multi scale approach continuum mechanics to quantum mechanics linking and accurate simulation of properties Multi scale modeling for single electron device has been studied but the HPC setup complexities involved is an area to work in this regard before it can be usefully implemented [4]. Multi scale modeling can also be used for bio complexity as discussed [6]. Thus we can see the effect of developments in multi scale modeling can benefit major areas across many domains. There is a necessity of large scale computer simulation tools and numerical algorithms for the structural design and modeling of Nanorobots which required a HPC setup. A methodology making use of multi-scalar and multi-physics modeling combined with virtual reality has been presented earlier for nanorobotic prototyping systems and the demonstration of integration of physics at various length scales and time scales has been brought to fruition. Furthur a reduction of 10 -6 seconds in time for computation with respect to a very short time scale of 10 -12 seconds using multiscale modeling using molecular dynamics and continuum mechanics approaches was achieved [21]. Thus this remains one of the major areas where HPC will benefit a lot in making things fast and reliable. We can see that applications in the areas of novel polymer composites for ultrahigh density capacitors for pulsed power applications and ballistic electron transport innovative molecule-on- semiconductor configuration exhibiting negative differential resistance have been presented in [22] which again shows the need for multi scale modeling. Nano-imprint technology is one of the most promising methodologies for the manufacture of nanometer-size formation. A multi-scale analysis arrangement has been proposed for the simulation of nano imprint technology and some useful results have been presented by Kim et al. and the estimation of viscoelasticity on molecular weight of polymer stamps has been carried out which can be implemented if the complexities and confusions area addressed in HPC which we have tried to address [23]. Also the usage of analysis scheme and the obtained results for the determination of suitable materials for nano imprinting stamps and process parameters such as pressure, time, and geometric ratios etc. of nano patterns has been suggested. Better thermoelectric materials designing necessitates the use of cutting-edge techniques and simulation tools as proposed [5]. Parallel Approach to the Nano thermal Numerical Analysis has been discussed in [3] where the effect of single electronics in the device thermal composition has been computed but this kind of computation can only be solved by optimizing the computations on an HPC setup. The implicated complexities levy quite a challenge on physics based multiscale modeling, far surpassing the capabilities of existing tools in this field and in the absence of awareness about the complexities and options that are there for implementing multi scale modeling on HPC these work cannot get to some reasonable result and application. Distribution of various level of computations has been demonstrated in Fig.1. Thus we have presented some solutions which will help in increasing the rapidly commercialization of various devices modeled by multi scale modeling and take the research to a yield point. Each I Manuscript received April 15, 2009. Rohit Pathak is with the Computer Science Department, Acropolis Institute of Technology & Research, Indore, M.P., India (e-mail: rohitpathak@ieee.org) Satyadhar Joshi is with the Electronics & Electricals Dept., Shri Vaishnav Institute of Technology & Science, Indore, M.P., India (e-mail: satyadhar_joshi@yahoo.com) 2009 Conference on Innovative Technologies in Intelligent Systems and Industrial Applications (CITISIA 2009) Monash University, Sunway campus, Malaysia, 25th & 26th July 2009. 978-1-4244-2887-8/09/$25.00 ©2009 IEEE 249 Kindly cite the paper, presentation or any other work you refer; this work is indexed in IEEE Xplore DL. Say no to Plagiarism.