A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods such as the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree–Fock, and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as it is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite such as GAMESS is maintained and developed is considered. Future developments are briefly summarized.

Energy-proportional computing is one of the foremost constraints in the design of next generation exascale systems. These systems must have a very high FLOP-per-watt ratio to be sustainable, which requires tremendous improvements in power efficiency for modern computing systems. This paper focuses on the processor-as still the biggest contributor to the power usage-by considering both its core and uncore power subsystems. The uncore describes those processor functions that are not handled by the core, such as L3 cache and on-chip interconnect, and contributes significantly to the total system power. The uncore frequency scaling (UFS) capability has been available to the user since the Intel Haswell processor generation. In this paper, performance and power models are proposed to use both the UFS and dynamic voltage and frequency scaling (DVFS) to reduce the energy consumption in parallel applications. Then, these models are incorporated into a runtime strategy that performs processor frequency scaling during parallel application execution. The strategy can be implemented at the kernel/firmware level, which makes it suitable for improving the energy efficiency of exascale design. Experiments on a 20-core Haswell-EP machine using the quantum chemistry application GAMESS and NAS benchmark resulted in up to 24% energy savings with as little as 2% performance loss.

Electronic structure theory (especially quantum chemistry) has thrived and has become increasingly relevant to a broad spectrum of scientific endeavors as the sophistication of both computer architectures and software engineering has advanced. This article provides a brief history of advances in both hardware and software, from the early days of IBM mainframes to the current emphasis on accelerators and modern programming practices.