As the US Department of Energy (DOE) computing facilities began deploying petascale
systems in 2008, DOE was already setting its sights on exascale. In that year, DARPA …

Electronic structure calculations have the potential to predict key matter transformations for
applications of strategic technological importance, from drug discovery to material science …

Strategies for multiple-level parallelizations of quantum-mechanical calculations are
discussed, with an emphasis on using groups of workers for performing parallel tasks. These …

Fourier pseudo-spectral methods for nonlinear partial differential equations are of wide
interest in many areas of advanced computational science, including direct numerical …

The performance of Fortran 2008 DO CONCURRENT (DC) relative to OpenACC and
OpenMP target offloading (OTO) with different compilers is studied for the GAMESS quantum …

In recent years, parallelism via multithreading has become extremely important to the
optimization of high-performance electronic structure theory codes. Such multithreading is …

The heterogeneity of HPC systems requires efficient host-to-device porting of compute
kernels and high-bandwidth data communication. This capability varies from one system to …

Many of the largest supercomputers are based on heterogeneous architectures with multiple
general-purpose graphics processing units (GPGPUs) per compute node. While many APIs …

OpenMP offload improves the application development complexity of HPC GPU codes and
provides portability. A source of poor performance is the lockstep execution of data transfers …

Memory resources are an important aspect to consider when designing high performing
programs. This is especially true for programs running on graphical processing units, GPUs …