Molecular level material design system based on fundamental IT technology

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In the first year, I developed a prototype system for computational material design and executed fundamental performance evaluation about job scheduling. The prototype system uses master-slave model and one of the simple job scheduling method is master distribution of the jobs among slaves. The method may cause bottleneck so that I examined the performance. As the result of the performance evaluation, I realized the method would not cause bottleneck for the material design simulations. In the second and third years, I studied scFv capacitance evaluation simulation. As the result, simplified model for scFv molecules are realized so that preparation for scFv chip level simulation. The future work will be about exhaustive simulations for scFv capacitance evaluation on the material design system.