Saving time and energy with oversubscription and semi‐direct
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            øller–
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            lesset second order perturbation methods

Fought, Ellie L.; Sundriyal, Vaibhav; Sosonkina, Masha; Windus, Theresa L.

doi:10.1002/jcc.24756

Cited by 2 publications

(4 citation statements)

References 18 publications

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“…Similar to execution on a single node, oversubscription results in significant improvements in total MP2 gradient wall times. Figure provides normalized total execution times for all six systems examined using both two and three nodes.…”

Section: Resultsmentioning

confidence: 99%

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Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes

et al. 2019

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The purpose of this work is to evaluate the efficacy of oversubscription, at the 1n, 2n, and 3n levels for n physical cores, on semi‐direct MP2 methods within NWChem when using two and three Intel nodes. Semi‐direct MP2 energy and gradient calculations were performed on chemical systems ranging from 824 to 1626 basis functions using the cc‐pVDZ basis set. Wall times for semi‐direct MP2 energies were reduced by as much as 36% using two nodes and 44% using three nodes compared to no oversubscription. Total energy consumed by the CPU and DRAM was also reduced by as much as 12% using two nodes and as much as 20% using three nodes when oversubscribing. MP2 gradient wall times improved by as much as 16% using two nodes and 18% using three nodes compared to execution at the 1n level; however, energy savings were insignificant. Intel performance‐counter data show a strong correlation between total wall time saved and less time spent in the idle state, indicating a more efficient use of the processors when oversubscribing. © 2019 Wiley Periodicals, Inc.

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Section: Resultsmentioning

confidence: 99%

“…In 2017, we reported on the effects of oversubscription on MP2 on a single node within the NWChem software package. MP2 is a popular and relatively inexpensive correlation method and has multiple implementations within NWChem.…”

Section: Introductionmentioning

confidence: 99%

Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes

et al. 2019

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“…An explicit tie to external storage can make it hard to compose/nest calculations (e.g., perform a parameter sweep in parallel). Petascale and exascale platforms will have intermediate storage facilities using nonvolatile random-access memory (NVRAM) or solid-state disks (SSD). Resilience, energy, and power: These exascale concerns − are rarely represented in the toolchains of today’s computational chemistry codes. …”

Section: Design Challenges and Principlesmentioning

confidence: 99%

“…Resilience, energy, and power: These exascale concerns − are rarely represented in the toolchains of today’s computational chemistry codes.…”

Section: Design Challenges and Principlesmentioning

confidence: 99%

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

et al. 2021

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Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWChem and its redesign, NWChemEx, will be highlighted as one of the early co-design projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.

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Saving time and energy with oversubscription and semi‐direct M øller– P lesset second order perturbation methods

Cited by 2 publications

References 18 publications

Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes

Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

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