Initial Validation Result: Portability Analysis and Continuous Validation of the Methodology

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F22%3A10251192" target="_blank" >RIV/61989100:27740/22:10251192 - isvavai.cz</a>

Výsledek na webu

<a href="https://ec.europa.eu/research/participants/documents/downloadPublic?documentIds=080166e5eea635f8&appId=PPGMS" target="_blank" >https://ec.europa.eu/research/participants/documents/downloadPublic?documentIds=080166e5eea635f8&appId=PPGMS</a>

DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Initial Validation Result: Portability Analysis and Continuous Validation of the Methodology

Popis výsledku v původním jazyce

This document describes top-level components of LIGATE and its deployment across clusters available in the project. We start a description of the pipeline components which include the docking software LiGen, GROMACS for calculating ligand-protein binding free energies with molecular dynamics, modules based on machine learning for binding affinity prediction and HyperQueue for running the tasks on an HPC cluster. We then describe the validation strategies used for these components. An important aspect of LIGATE is software portability over heterogenous architectures, so we devote the next section to a portability analysis for LiGen using a range of architectures with different programming models such as CUDA and SYCL. Finally, we demonstrate for the first time in the project, the validation of the full (but draft) pipeline as required by milestone MS2. This draft execution of the pipeline was run on conventional resources on the Karolina supercomputer at IT4I, but it is expected to repeat the experiments on the CINECA M100 system within the next few weeks.

Název v anglickém jazyce

Initial Validation Result: Portability Analysis and Continuous Validation of the Methodology

Popis výsledku anglicky

This document describes top-level components of LIGATE and its deployment across clusters available in the project. We start a description of the pipeline components which include the docking software LiGen, GROMACS for calculating ligand-protein binding free energies with molecular dynamics, modules based on machine learning for binding affinity prediction and HyperQueue for running the tasks on an HPC cluster. We then describe the validation strategies used for these components. An important aspect of LIGATE is software portability over heterogenous architectures, so we devote the next section to a portability analysis for LiGen using a range of architectures with different programming models such as CUDA and SYCL. Finally, we demonstrate for the first time in the project, the validation of the full (but draft) pipeline as required by milestone MS2. This draft execution of the pipeline was run on conventional resources on the Karolina supercomputer at IT4I, but it is expected to repeat the experiments on the CINECA M100 system within the next few weeks.

Druh

V_utaj - Výzkumná zpráva obsahující utajované informace

CEP obor

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OECD FORD obor

10200 - Computer and information sciences

Projekt

<a href="/cs/project/MC2102" target="_blank" >MC2102: Ligand Generator and portable drug discovery platform AT Exascale (Ligate)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Počet stran výsledku

18

Místo vydání

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Název nakladatele resp. objednatele

EuroHPC

Verze

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