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Exploring Thread and Memory Placement on NUMA Architectures: Solaris and Linux, UltraSPARC/FirePlane and Opteron/HyperTransport
TLDR
A framework for performing memory and thread placement experiments on Solaris and Linux and a simple model describing performance as a function of memory distribution is proposed and assessed for both the Opteron and UltraSPARC. Expand
Memory and Thread Placement Effects as a Function of Cache Usage: A Study of the Gaussian Chemistry Code on the SunFire X4600 M2
In this work we study the effect of cache blocking and memory/thread placement on a modern multicore shared memory parallel system, the SunFire X4600 M2, using the Gaussian 03 computational chemistryExpand
Placing Rigorous Bounds on Numerical Errors in Hartree–Fock Energy Computations
TLDR
This paper demonstrates how interval arithmetic can be used to address this issue in the context of a Hartree–Fock computation, and the effect of system size and basis set type on the overall numerical accuracy of the Hartree-Fock total energy is studied. Expand
Building fast, reliable, and adaptive software for computational science
TLDR
A simple linear performance that can be used to model and predict the performance of Hartree-Fock calculations is discussed and the use of interval arithmetic to assess the numerical reliability of the sort of integrals used in electronic structure methods is presented. Expand
Interval Arithmetic and Computational Science: Rounding and Truncation Errors in N-Body Methods
Interval arithmetic is an alternative computational paradigm that enables arithmetic operations to be performed with guarantee error bounds. In this paper interval arithmetic is used to compare theExpand
Deterministic global optimization in ab-initio quantum chemistry
TLDR
This paper explores the use of deterministic global optimization in the context of Hartree-Fock theory, an important mathematical model applied in many quantum chemistry methods, and presents a general purpose approach for generating linear relaxations for problems arising from Hartrees-Focking theory. Expand
Interval Arithmetic and Computational Science: Rounding and Truncation Errors in N-Body Methods
TLDR
In this paper interval arithmetic is used to compare the accuracy of various methods for computing the electrostatic energy for a system of point charges and a number of summation approaches that scale as O(N2) are considered, as is an FMM scaling Fast Multipole Method. Expand
Including Rigorous Numerical Bounds in Quantum Chemistry Calculations: Gaussian Integral Evaluation
TLDR
This work presents several methods for computing rigorous bounds on the incomplete gamma function, known in this context as Fm(T), which is a core quantity used in Gaussian integral evaluation, based on a computational paradigm called interval arithmetic. Expand