Dr. Ahai Chen
Host beneficiary: Maison de la Simulation, CEA-Saclay, France
Co-affiliation: Université Paris-Sud, France; École Normale Supérieure, Paris, France
Google Scholar: https://scholar.google.com/citations?hl=en&user=KIj56rMAAAAJ
ResearchGate: https://www.researchgate.net/profile/A_Chen6
Description
This project provides a general quantum dynamics code with Smolyak method. It involves the implementation of MPI and MPI/openMP hybrid, according to the progress, for the improvement of the code efficiency in the framework of Smolyak method.
The MPI is designed to be applicable for various levels of machine, from small to massive clusters. The code will be available for switching among different types of MPI methods, openMP and non-parallel case according to the interested system and the cluster resource available. The code is compatible with gfortran, mpifort, ifort, pgf90, etc. For more details, please refer to the code develop page and the MPI branch.
The code is generally applicable for normal quantum molecular simulation. The first direct application of the code in the project will be the simulation of Clathrate hydrate.
Development Plan
List of Tasks
- Task 1 MPI implementation with Smolyak method, level 1
- Task 2 MPI implementation with Smolyak method, level 2
- Task 3 MPI/openMP hybrid implementation
List of Modules
Module 1
Status: in progress
Expected delivery date: Sep. 2020
Description: quantum_smolyak_MPI
The level-1 MPI implementation with Smolyak method. The MPI is directly applied to the action of Operators. The parallelization could be adjusted to fit different level of machine from small to massive clusters.
Module 2
Status: in progress
Expected delivery date: TBC
Description: quantum_smolyak_MPI2
The level-2 MPI implementation with Smolyak method. The MPI is working on the full Smolyak representation, which provides maximum improvement of the efficiency with Smolyak method, and, in the meantime, require massive cluster.
Module 3
Status: planning
Expected delivery date: TBC
Description: MPI/openMP hybrid implementation