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By Jovian Lazare

Scaling Approach to Single and Double Methane Binding with Graphene–like Structures: A Density Functional Theory Study. By Jovian Lazare. Why study these systems?.

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By Jovian Lazare

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  1. Scaling Approach to Single and Double Methane Binding with Graphene–like Structures: A Density Functional Theory Study By Jovian Lazare

  2. Why study these systems? • Computational results will help experimentalists studying similar systems with applications in chemical sensors and possibly methane storage (source of energy; 90% of methane is produced during formation of coal and capturing after its release due to mining and erosion is important) NWChem will be the standard application of choice for use on Bluewaters and XSEDE resources; it scales well on supercomputers with its utilization of OpenMP and MPI with fortran programming language

  3. Scaling Calculations on Benzene-Acetylene model with C6v Symmetry as a simple example -n=-N*nodes, where –N is processes/node and –n is PE -N*-d≤32, where the less or equal value represents the integer units and –d is the threads per process ***Caught signal Terminated, sending to application n/a : Did not complete due to memory issues

  4. Future Scaling Work on Project and Other Larger Scale Systems Conclusion of approach: Get the max number of processing elements with the least amount of nodes. This should theoretically save computer time/resources

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