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Berkeley Lab Researchers Target Chem Code For Knights Landing


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OpenMP optimized NWChem AIMD plane wave code is demonstrated to run faster on a single Intel Knights Landing node when compared to a conventional Intel Haswell node.

A team of researchers at the Lawrence Berkeley National Laboratory, Pacific Northwest National Laboratory, and Intel are working hard to ensure computational chemists are prepared to compute efficiently on next-generation exascale machines.

Credit: HPC Wire

Researchers from Lawrence Berkeley National Laboratory (Berkeley Lab), Pacific Northwest National Laboratory, and Intel are helping computational chemists prepare to compute efficiently on next-generation exascale machines.

The researchers recently achieved a breakthrough by successfully adding thread-level parallelism on top of MPI-level parallelism in the planewave density functional theory method within the popular software suite NWChem.

The first step to ensuring codes will perform efficiently on future exascale supercomputers is to make sure they are fully utilizing the manycore architectures that are being deployed. The recently installed Cori supercomputing system at the U.S. Department of Energy's National Energy Research Scientific Computing Center, which contains about 9,300 processors, is one such manycore design.

In a test case that simulated a solution with 64 water molecules, the researchers found their code easily scaled up to all 68 cores available in a single massively parallel Knights Landing node.

From HPC Wire
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