UNRES-GPU for physics-based coarse-grained simulations of protein systems at biological time- and size-scales

SUMMARY: The UNited RESisdue (UNRES) package for coarse-grained simulations, which has recently been optimized to treat large protein systems, has been implemented on Graphical Processor Units (GPUs). An over 100-time speed-up of the GPU code (run on an NVIDIA A100) with respect to the sequential co...

Descripción completa

Detalles Bibliográficos
Autores principales: Ocetkiewicz, Krzysztof M, Czaplewski, Cezary, Krawczyk, Henryk, Lipska, Agnieszka G, Liwo, Adam, Proficz, Jerzy, Sieradzan, Adam K, Czarnul, Paweł
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2023
Materias:
Applications Note
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10307937/
https://www.ncbi.nlm.nih.gov/pubmed/37338530
http://dx.doi.org/10.1093/bioinformatics/btad391
Descripción
Sumario:SUMMARY: The UNited RESisdue (UNRES) package for coarse-grained simulations, which has recently been optimized to treat large protein systems, has been implemented on Graphical Processor Units (GPUs). An over 100-time speed-up of the GPU code (run on an NVIDIA A100) with respect to the sequential code and an 8.5 speed-up with respect to the parallel Open Multi-Processing (OpenMP) code (run on 32 cores of 2 AMD EPYC 7313 Central Processor Units (CPUs)) has been achieved for large proteins (with size over 10 000 residues). Due to the averaging over the fine-grain degrees of freedom, 1 time unit of UNRES simulations is equivalent to about 1000 time units of laboratory time; therefore, millisecond time scale of large protein systems can be reached with the UNRES-GPU code. AVAILABILITY AND IMPLEMENTATION: The source code of UNRES-GPU along with the benchmarks used for tests is available at https://projects.task.gda.pl/eurohpcpl-public/unres.

Ejemplares similares