Chapter 17

NWChem

Quantum Chemistry Simulations at Scale

Edoardo Aprà*; Karol Kowalski*; Jeff R. Hammond; Michael Klemm    * Pacific Northwest National Laboratory, USA Intel USA Intel, Germany

Abstract

In this chapter, we describe the excellent performance of NWChem’s CCSD(T) method running on a large-scale hybrid cluster of 460 dual-socket Xeon E5-2600 series nodes each of which is equipped with two Intel Xeon Phi 5110P coprocessor cards (a total of 62.5k hybrid cores). We describe how, without any low-level programming, offload transfers and compute kernels have been optimized. NWChem shows that high-level Fortran code can be brought to the machine at high productivity while maintaining high performance and scalability. This makes this ...

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