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

The result's identifiers

  • Result code in 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>

  • Result on the web

    <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

Alternative languages

  • Result language

    angličtina

  • Original language name

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

  • Original language description

    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.

  • Czech name

  • Czech description

Classification

  • Type

    V<sub>utaj</sub> - Research report containing classified information

  • CEP classification

  • OECD FORD branch

    10200 - Computer and information sciences

Result continuities

  • Project

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

  • Continuities

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

Others

  • Publication year

    2022

  • Confidentiality

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

Data specific for result type

  • Number of pages

    18

  • Place of publication

  • Publisher/client name

    EuroHPC

  • Version