1. New Mexico Computer Science for All Computational Science Investigations (from the Supercomputing Challenge Kickoff 2012) Irene Lee December 9, 2012

2. Computational Science? Computational Science is the use of mathematics and computer science to model “real world” problems in science, and conduct simulation experiments.

3. Computational Science Increases in computational power enable us to: design and conduct experiments on models of systems too big, too expensive or too dangerous to experiment with in the real-world. run multiple “what-if” scenarios quickly. collect and analyze large amounts of data.

4. Computational Science Process Real World Problem Working Model Working Model Mathematical/ Behavioral Model Mathematical/ Behavioral Model Computational Model Results/ Conclusions Results/ Conclusions Simplify Represent TranslateSimulate Interpret

5. Computational Science Process Real World Problem Working Model Working Model Mathematical/ Behavioral Model Mathematical/ Behavioral Model Computational Model Results/ Conclusions Results/ Conclusions Represent TranslateSimulate Interpret Simplify the “real world” into an abstracted form.

6. Computational Science Process Real World Problem Working Model Working Model Mathematical/ Behavioral Model Mathematical/ Behavioral Model Computational Model Results/ Conclusions Results/ Conclusions TranslateSimulate Interpret Represent the model in formal mathematical and/or algorithmic terms. Simplify

7. Computational Science Process Real World Problem Working Model Working Model Mathematical/ Behavioral Model Mathematical/ Behavioral Model Computational Model Results/ Conclusions Results/ Conclusions Simulate Interpret Translate the equations and algorithms into computer code. Represent Simplify

8. The Role of Modeling Real World Problem Working Model Working Model Mathematical/ Behavioral Model Mathematical/ Behavioral Model Computational Model Results/ Conclusions Results/ Conclusions Simplify the “real world” into an abstracted form. Represent the model in formal mathematical and/or algorithmic terms. Translate the equations and algorithms into computer code. Simulate Interpret

9. Implementation Approach: Modeling Orientation Mathematical formulas and/or logical rules describing the global behavior of the “world” as a whole. Logical rules and/or mathematical formulas describing the local behavior of the different kinds of individual objects in the “world” How we describe the “world” of our chosen problem …... influences our choice of programming language/approach. Procedural Programming (e.g. Fortran, C, BASIC) Object-Oriented Programming (e.g. Java, C++, VisualBasic) Agent-based Programming (e.g. NetLogo)

10. Implementation Approach: Modeling Orientation Mathematical formulas and/or logical rules describing the global behavior of the “world” as a whole. Logical rules and/or mathematical formulas describing the local behavior of the different kinds of individual objects in the “world” How we describe the “world” of our chosen problem …... influences our choice of programming language/approach. Procedural Programming (e.g. Fortran, C, BASIC) Object-Oriented Programming (e.g. Java, C++, VisualBasic) Agent-based Programming (e.g. NetLogo)

11. Implementation Approach: Technical Application Device Control Numerical Computing Monte Carlo Simulation Continuous Simulation Discrete Event Simulation Cellular Automata Agent-based Simulation Fortran C C++ Java NetLogo