“Computer simulation of advanced materials”: Practical seminars
MSU supercomputers: "Lomonosov"
“Lomonosov” supercomputer was delivered to MSU by T-Platforms company in 2009 with initial peak performance 420 TFlops and was upgraded up to 1.3 PFlops in 2011. “Lomonosov” is divided into 2 partitions by nodes architecture: x86 part with peak performance of 510 TFlops and GPU part with peak performance of 863 TFlops. In the total, “Lomonosov” uses 6 types of compute nodes and includes processors with different architecture.
LAMMPS Molecular Dynamics Simulator
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality. LAMMPS is distributed as an open source code under the terms of the GPL. The current version can be downloaded here. Links are also included to older F90/F77 versions. Periodic releases are also available on SourceForge.
Chemical Workbench
Chemical Workbench is a fully integrated software tool aimed at the development and reduction of kinetic mechanisms and conceptual design of physicochemical processes and technologies. The basis of the Chemical Workbench is formed by present-day scientific methods and models, integrated physicochemical databases, and the up-to-date computational methods. Chemical Workbench together with Khimera software allows the extension of the physicochemical kinetic mechanisms based on first-principles calculations connecting the fundamental and applied science.
Gaussian
Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.
The Gaussian 09 versions for Windows computers and Power-PC-based Mac OS X computers are known as Gaussian 09W and Gaussian 09M (respectively). Gaussian 09 for Intel-based Mac OS X computers is generally licensed in the same way as other Linux/UNIX versions. A single-CPU 32-bit version is also available as a shrink-wrap licensed product which is known as Gaussian 09IM.
Materials Studio
Built on the Accelrys Enterprise Platform, Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. Using Materials Studio, researchers in many industries are engineering better performing materials of all types, including pharmaceuticals, catalysts, polymers and composites, metals and alloys, batteries and fuel cells, and more.
