• Corpus ID: 211817901

Leveraging the Super Instruction Architecture to Develop Massively Parallel Computational and Environmental Chemistry Applications

@article{Byrd2020LeveragingTS,
  title={Leveraging the Super Instruction Architecture to Develop Massively Parallel Computational and Environmental Chemistry Applications},
  author={Jason N. Byrd and Stephen E. Masters and Douglas S. Burns and Victor F. Lotrich and Beverly A. Sanders},
  journal={arXiv: Chemical Physics},
  year={2020}
}
The task of developing high performing parallel software must be made easier and more cost effective in order to fully exploit existing and emerging large scale computer systems for the advancement of science. The Super Instruction Architecture is a parallel programming platform geared towards applications that need to manage large amounts of data stored in potentially sparse multidimensional arrays during calculations. The SIA platform was originally designed for the Quantum Chemistry software… 
View PDF on arXiv

Figures and Tables from this paper

References

SHOWING 1-10 OF 26 REFERENCES

Aces4: A Platform for Computational Chemistry Calculations with Extremely Large Block-Sparse Arrays

  • B. SandersJ. Byrd R. Bartlett
  • Computer Science
    2017 IEEE International Parallel and Distributed Processing Symposium (IPDPS)
  • 2017
The design of Aces4, which is based on the the Super Instruction Architecture approach, is described and experimental scaling results for Molecular Cluster Perturbation Theory and CCSD, a widely used computational chemistry method are given.

Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures.

Good agreement between MP2 and coupled cluster methods has been obtained, suggesting the utility of MP2 for conformational analysis in these systems, and a need to improve the dihedral parameters.

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Parallel implementation of electronic structure energy, gradient, and Hessian calculations.

ACES III is a newly written program in which the computationally demanding components of the computational chemistry code ACES II have been redesigned and implemented in parallel.

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

The features and capabilities of MADNESS are described and some current applications in chemistry and several areas of physics are discussed.

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

The coupled‐cluster singles and doubles model (CCSD) is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin–orbital form. The computational…

MC-Checker: Detecting Memory Consistency Errors in MPI One-Sided Applications

  • Zhezhe ChenJames Dinan Feng Qin
  • Computer Science
    SC14: International Conference for High Performance Computing, Networking, Storage and Analysis
  • 2014
Experiments indicate that MC-Checker is effective at detecting and diagnosing memory consistency bugs in MPI one-sided applications, with low overhead, ranging from 24.6% to 71.1%, with an average of 45.2%.

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative ions P−, S−, and Cl−.…

Coupled-cluster theory in quantum chemistry

Today, coupled-cluster theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules. Though it was originally proposed…

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

A contracted Gaussian basis set (6‐311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second‐order level for the ground states of first‐row atoms. This has a…