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Report: GPUs Deliver 10x Molecular Dynamics Acceleration & 75% Energy Reduction on TSUBAME2.0

In a new study published by the Sekijima Laboratory, researchers were able to achieve a 10x acceleration and 75% energy reduction on TSUBAME2.0 running a molecular dynamics simulation of a biomolecule:

In this study, we performed molecular dynamics simulation using GPU on TSUBAME2.0 supercomputer. Then the performance performance and result was compared to those of conventional CPU molecular dynamics regarding calculation speed, energy consumption and accuracy. Our experiment showed that using GPUs could yield a great improvement in both the calculation speed and energy consumption. Comparing 8 nodes 16 GPUs result and 8 nodes 96 CPU cores result, we could achieve about 10 times acceleration and 75 % energy reduction. And the results of GPU molecular dynamics was consistent with that of CPU molecular dynamics within acceptable range.

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