General atomic and molecular electronic structure system
Journal of Computational Chemistry
Visualization, virtual reality, and animation within the data flow model of computing
ACM SIGGRAPH Computer Graphics - Special focus: modular visualization environments (MVEs)
Overview of GridRPC: A Remote Procedure Call API for Grid Computing
GRID '02 Proceedings of the Third International Workshop on Grid Computing
Proceedings of the 2006 ACM/IEEE conference on Supercomputing
De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers
International Journal of High Performance Computing Applications
GridFMO Quantum chemistry of proteins on the grid
GRID '07 Proceedings of the 8th IEEE/ACM International Conference on Grid Computing
Heuristic static load-balancing algorithm applied to the fragment molecular orbital method
SC '12 Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis
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A full electron calculation for the photosynthetic reaction center of Rhodopseudomonas viridis was performed by using the fragment molecular orbital (FMO) method on a massive cluster computer. The target system contains 20,581 atoms and 77,754 electrons, which was divided into 1,398 fragments. According to the FMO prescription, the calculations of the fragments and pairs of the fragments were conducted to obtain the electronic state of the system. The calculation at RHF/6-31G* level of theory took 72.5 hours with 600 CPUs. The CPUs were grouped into several workers, to which the calculations of the fragments were dispatched. An uneven CPU grouping, where two types of workers are generated, was shown to be efficient.