gaussian performance improved
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This work was performed as a part of the Performance Analysis Workgroup and the Discipline Specific User Support for Chemistry project within NOTUR.
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Our system, a very successful choice of name – a bit too successful.
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To those of you not familiar with Gaussian.
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56 atoms Semi-‐aromaOc TransiOon metal Closed electronic shell For this study, we used a rather typical problem set – a molecule represenOng a typical job type (geometry opOmizaOon using DFT) and a medium sized problem (56 atoms, one transiOon metal, closed electronic shell molecule).
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In the Stallo system each blade enclosure contains one Ethernet and one Infiniband switch connecOng the 16 nodes within the enclosure with each other. The Ethernet switch only have one 1 gigabit/second uplink shared by the 16 nodes in the enclosure, therefore all benchmarks were performed within one blade enclosure to prevent arOficial performance differences when comparing Ethernet and Infiniband runs.
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We also exploit the specific naming of “LindaWorkers” in the Gaussian output for IP over IB and IB using Rsockets to do this trick. Acknowledgements: Sean Hedy, INTEL Corp, implementor of the Rsockets library. Roy Dragseth, UiT, who came up with this idea and implemented it.
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PotenOal saving in opOmal case is 7 mill hrs for the Stallo-‐cluster.
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