First principles modelling of thermodynamical properties

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F17%3A10236997" target="_blank" >RIV/61989100:27240/17:10236997 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/17:10236997

Výsledek na webu

<a href="http://www.ctresources.info/ccp/paper.html?id=9228" target="_blank" >http://www.ctresources.info/ccp/paper.html?id=9228</a>

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

First principles modelling of thermodynamical properties

Popis výsledku v původním jazyce

In this contribution we focus on HPC aspects of a fully quantum simulation of manyparticle systems at nonzero temperatures and pressures. Our long term intention is to combine the path integral Monte Carlo (PIMC) [1] approach with the fully quantum potentials obtained from electronic structure calculations. Since both of these methods are parallelizable on various levels, the resulting code utilizes multilevel parallelization. If the parallel tempering algorithm [2] is used, the number of parallelization levels can grow up to four. At the top level, the parallel tempering algorithm takes place, running tens to hundreds of simulations in parallel. Each PIMC simulation then calculates in parallel hundreds of evaluations of the density matrix at each Monte Carlo step. Each of these evaluations is done via the electronic structure module which utilizes the bottom level parallelization using hundreds of cores. If the electronic structure module is implemented using the tensor methods [3], the parallelization of the module can be done in two levels. The main aim of this paper is a) to discuss the scalability of these methods and b) independently estimate the optimal CPU workload under various computational conditions. According to the scalability of the components, the expected scalability of the whole tool can easily reach exascale, utilizing hundreds of thousands of computational cores and more. © Civil-Comp Press, 2017.

Název v anglickém jazyce

First principles modelling of thermodynamical properties

Popis výsledku anglicky

In this contribution we focus on HPC aspects of a fully quantum simulation of manyparticle systems at nonzero temperatures and pressures. Our long term intention is to combine the path integral Monte Carlo (PIMC) [1] approach with the fully quantum potentials obtained from electronic structure calculations. Since both of these methods are parallelizable on various levels, the resulting code utilizes multilevel parallelization. If the parallel tempering algorithm [2] is used, the number of parallelization levels can grow up to four. At the top level, the parallel tempering algorithm takes place, running tens to hundreds of simulations in parallel. Each PIMC simulation then calculates in parallel hundreds of evaluations of the density matrix at each Monte Carlo step. Each of these evaluations is done via the electronic structure module which utilizes the bottom level parallelization using hundreds of cores. If the electronic structure module is implemented using the tensor methods [3], the parallelization of the module can be done in two levels. The main aim of this paper is a) to discuss the scalability of these methods and b) independently estimate the optimal CPU workload under various computational conditions. According to the scalability of the components, the expected scalability of the whole tool can easily reach exascale, utilizing hundreds of thousands of computational cores and more. © Civil-Comp Press, 2017.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Civil-Comp Proceedings

ISSN

1759-3433

e-ISSN

—

Svazek periodika

111

Číslo periodika v rámci svazku

nečíslováno

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

"@@@###"

Kód UT WoS článku

—

EID výsledku v databázi Scopus

2-s2.0-85020476808