High Performance Computing Group

NWChemEx is a new computational chemistry code designed for exascale computers. Exascale computers are the next generation of high-performance computers with the ability to execute instructions at an exaflop rate, i.e., 1018 floating point operations per second. Building such powerful computers within a reasonable power consumption envelope requires special hardware technologies, such as graphical processing unit (GPU) accelerators.

In addition, the science use cases that fully exploit such machines reach new scales, requiring an overhaul of the programming models used. New programming models that express more parallelism; exploit sparsity; reduce the order of the computational complexity; and, most importantly, facilitate using GPUs are crucial. These requirements drove the decision to build a new code to take advantage of the latest technological developments.

For NWChemEx, Brookhaven Lab has been involved in the development of density functional theory capabilities, as well as atomic forces. In addition, the Lab has been working on the science challenge use cases to assess the code’s capabilities in biochemistry and catalysis applications.