EXAALT-ing Molecular Dynamics to the Power of Exascale

As part of the Exascale Computing Project (ECP), a collaborative team of scientists, software developers, and hardware integration specialists from across the Department of Energy(DOE) has developed the Exascale Atomistics for Accuracy, Length, and Time(EXAALT) application to bring molecular dynamics (MD) into the exascale era. Danny Perez, a physicist within the Theoretical Division at Los Alamos National Laboratory and the project's principal investigator says, We've implemented new scalable methods that allow us to access as much of the accuracy, length and time space as possible on exascale machines by rethinking our methods and developing algorithms that go around some of the bottlenecks that limited scaling previously." Such a capability has potential to revolutionize MD.

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