Supercomputers in scientific studies: horizons of atomistic modeling and effective supercomputer co-design
Methods of atomistic modeling becomes an inherent part of theoretical studies for new materials development, studies of biomolecular systems functioning and extreme states of matter, as well as for many other research topics. At the same time, atomistic models represent a class of computational tasks that utilizes nowadays about 30% of computing time of the biggest supercomputers in the world. That is why the joint discussion of the perspectives of atomistic modeling and the development of supercomputer technologies is the point of growth for new breakthrough theoretical and computational modeling techniques and new soft- and hardware engineering solutions. These topics are in the main focus of this School Workshop.
The lectures will be presented by the invited speakers from JSC MCST, JSC NICEVT, JSC T-Platforms, VNIIA, RFNC-VNIITF, Lomonosov Moscow State University, Moscow Institute of Physics and Technology, Nesmeyanov Institute of Organoelement Compounds of RAS, Joint Institute for High Temperatures of RAS, Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry of RAS as well as from the International Laboratory for supercomputer atomistic modelling and multi-scale analysis of HSE. Several oral reports will be presented by young researchers.
Topics of the School Workshop:
- Computer architectures and efficiency
- Methods and algorithms of atomistic and multiscale modelling
- Construction materials
- Soft matter and molecular biology
- Extreme states of matter
Program
Co-design of supercomputer applications, system software and architecture for high-speed interconnect Angara
Current status and development of the Elbrus computing platform
Domestic hardware products for HPC market, their tuning and examples of deployment
Optimizing energy consumption in classical and quantum molecular dynamics calculations
CPUs with ARM architecture for high performance computing
Topology-aware placement of MPI processes for clusters with Angara communication network
Angara-based hybrid supercomputer for efficient acceleration of computational materials science studies
Quantum mechanical calculations in computational materials science
High-performance simulation of ultra-short laser pulses action on matter achievements and problems
An equation of state for CaCO3 at high pressures and temperatures
Structural/functional adaptation of proteins to membrane environment
Estimation of conformational entropy of bioplolymers from molecular dynamics simulations
Interactions of transmembrane peptides with lipid environment as probed by molecular dynamics simulations
Nanocavitation during deformation of polyethylene with/without carbon nanotubes
Statistical analysis of finite-difference scheme errors in molecular dynamics method
Voronoi dynamic domain decomposition for load-balanced parallel simulations of materials in extremes with particle methods
MD study of self-irradiation effects on dislocation dynamics in δ-Pu
Pseudopotentials for first-principles calculations of uranium compounds