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High performance computational chemistry: An overview of NWChem a distributed parallel application

High performance computational chemistry: An overview of NWChem a distributed parallel application,10.1016/S0010-4655(00)00065-5,Computer Physics Comm

High performance computational chemistry: An overview of NWChem a distributed parallel application   (Citations: 151)
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Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma, Theresa L. Windushttp://academic.research.microsoft.com/io.ashx?type=5&id=14520244&selfId1=0&selfId2=0&maxNumber=12&query=
NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry Group for the Environmental Molecular Sciences Laboratory. The software provides a variety of modules for quantum mechanical and classical mechanical simulation. This article describes the design and some implementation details of the overall NWChem architecture. The architecture facilitates rapid development and portability of fully distributed application modules. We also delineate some of the functionality within NWChem and show performance of a few of the modules within NWChem.
Journal: Computer Physics Communications , vol. 128, no. 1, pp. 260-283, 2000
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    • ...We evaluate multinode cooperation using an electronic structure method in a large-scale application NWChem [12], the SiOSi3 method for Density Functional Theory (DFT)...

    Xinyu Queet al. Network-Friendly One-Sided Communication through Multinode Cooperation...

    • ...While some MPI applications have reached a sustained petaflop performance and beyond, NWChem [9] computation chemistry code is a GAS model based application and is one of the three applications to have crossed the petaflop barrier in terms of sustained performance [10] on Jaguar...
    • ...We evaluate virtual topologies using two electronic structure methods in a large-scale application NWChem [9]: the SiOSi3 method for Density Functional Theory (DFT) and the water model of Coupled Cluster (CC) in its CCSD(T) incarnation...

    Weikuan Yuet al. Virtual Topologies for Scalable Resource Management and Contention Att...

    • ...Simultaneous communication is frequently observed with applications such as STOMP [22] and NWChem [23], which use PGAS models, in addition to the legacy MPI applications...
    • ...These micro-benchmarks study the performance of uniformly non-contiguous (strided) operations used by applications in computational chemistry [23], and sub-surface modeling [22]...
    • ...A micro-benchmark to design accumulate operation using AMOs is also presented, which emulates the native implementation of accumulate operation with help from the asynchronous agent . To study the scalability of the Gemini interconnect, we design two micro-benchmarks motivated from application domains - use of AMOs for dynamic load balancing counters [23] and study the impact...
    • ...Strided communication is heavily used by NWChem [23], where a block of data in multi-dimensional global address space is requested from a task [5]...
    • ...For applications in computational chemistry [23], the excellent scalability of atomic operations is critical...
    • ...We also plan to study the performance of these communication runtime systems with applications in computational chemistry [23] and sub-surface modeling [22]...

    Abhinav Vishnuet al. Evaluating the Potential of Cray Gemini Interconnect for PGAS Communic...

    • ...Extending the non-iterative, floating-point intensive portion of CCSD(T) to utilize GPUs is straightforward, especially within the already massively-parallel chemistry package NWChem [13], [14], [15], [16], [17]...

    A. Eugene DePrince IIIet al. Quantum Chemical Many-Body Theory on Heterogeneous Nodes

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