NWChem is a widely used computational chemistry code designed to run on a wide range of computing platforms, from laptops to the largest supercomputers. Historically, NWChem has relied on its own implementations of software for inter-node communication, memory allocation, and other platform-specific features. While these bespoke implementations were essential in the past due to the wide range of platform-specific interfaces used on high-performance computing systems, the maintainence cost is high. In this talk, we will describe how NWChem has become more portable without compromising performance through the adoption of MPI-3 and Fortran 2003 as replacements for platform-specific interfaces. We will also describe our use of multiple OpenMP motifs and the interplay of multi-threading with memory management and communication software.

Breaking performance portability bottlenecks in NWChem

2019 Spring National Meeting

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