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
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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
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Czech description
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Classification
Type
V<sub>utaj</sub> - Research report containing classified information
CEP classification
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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
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Publisher/client name
EuroHPC
Version
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