Exploiting OpenMP and OpenACC to accelerate a geometric approach to molecular docking in heterogeneous HPC nodes.
Emanuele VitaliDavide GadioliGianluca PalermoAndrea BeccariCarlo CavazzoniCristina SilvanoPublished in: J. Supercomput. (2019)
Keyphrases
- high performance computing
- molecular dynamics
- scientific computing
- shortest path
- massively parallel
- fault tolerance
- parallel computing
- minimum cost
- fault tolerant
- directed graph
- three dimensional
- computing environments
- real world
- network structure
- dna computing
- graph structure
- energy efficiency
- grid computing
- computing systems
- heterogeneous networks
- load balancing
- drug discovery
- parallel programming
- general purpose