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.

Cycle-accurate simulation is far too slow for modeling the expected performance of full parallel applications on large HPC systems. And just running an application on a system and observing wallclock time tells you nothing about why the application performs as it does (and is anyway impossible on yet-to-be-built systems). Here we present a framework for performance modeling and prediction that is faster than cycle-accurate simulation, more informative than simple benchmarking, and is shown useful for performance investigations in several dimensions.

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As the size of today's supercomputers grow exponentially in numbers of processors, the applications that run on these systems scale to larger processor counts. The majority of these applications commonly use MPI; a trace of these MPI communication events is an important input to the tools that visualize, simulate for performance modeling, or enable tuning of parallel applications. We introduce an efficient, accurate and flexible trace-driven performance modeling and prediction tool, PMaC's Open Source Interconnect and Network Simulator (PSINS), for MPI applications. A principal feature of PSINS is its usability for applications that scale up to large processor counts. PSINS generates compact and tractable event traces for fast and efficient simulations while producing accurate performance predictions. PSINS was incorporated into PMaC's automated performance prediction framework and used to model three applications from the High Performance Computing Modernization Office's (HPCMO) Technology-Insertion 2009 (TI-09) application suite.

This paper presents a performance modeling methodology that is faster than traditional cycle-accurate simulation, more sophisticated than performance estimation based on system peak-performance metrics, and is shown to be effective on a class of High Performance Computing benchmarks. The method yields insight into the factors that affect performance on single-processor and parallel computers.

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SPECFEM3D_GLOBE is a spectral-element application enabling the simulation of global seismic wave propagation in 3D anelastic, anisotropic, rotating and self-gravitating Earth models at unprecedented resolution. A fundamental challenge in global seismology is to model the propagation of waves with periods between 1 and 2 seconds, the highest frequency signals that can propagate clear across the Earth. These waves help reveal the 3D structure of the Earth's deep interior and can be compared to seismographic recordings. We broke the 2 second barrier using the 62K processor Ranger system at TACC. Indeed we broke the barrier using just half of Ranger, by reaching a period of 1.84 seconds with sustained 28.7 Tflops on 32K processors. We obtained similar results on the XT4 Franklin system at NERSC and the XT4 Kraken system at University of Tennessee Knoxville, while a similar run on the 28K processor Jaguar system at ORNL, which has better memory bandwidth per processor, sustained 35.7 Tflops (a higher flops rate) with a 1.94 shortest period.Thus we have enabled a powerful new tool for seismic wave simulation, one that operates in the same frequency regimes as nature; in seismology there is no need to pursue periods much smaller because higher frequency signals do not propagate across the entire globe.We employed performance modeling methods to identify performance bottlenecks and worked through issues of parallel I/O and scalability. Improved mesh design and numbering results in excellent load balancing and few cache misses. The primary achievements are not just the scalability and high teraflops number, but a historic step towards understanding the physics and chemistry of the Earth's interior at unprecedented resolution.

Benchmarks that measure memory bandwidth, such as STREAM, Apex-MAPS and MultiMAPS, are increasingly popular due to the "Von Neumann" bottleneck of modern processors which causes many calculations to be memory-bound. We present a scheme for predicting the performance of HPC applications based on the results of such benchmarks. A Genetic Algorithm approach is used to "learn" bandwidth as a function of cache hit rates per machine with MultiMAPS as the fitness test. The specific results are 56 individual performance predictions including 3 full-scale parallel applications run on 5 different modern HPC architectures, with various CPU counts and inputs, predicted within 10% average difference with respect to independently verified runtimes.