Computational chemistry

VASP (Vienna Ab initio Simulation Package)

Application Overview

Computational chemistry software for performing first-principles quantum mechanical calculations.

It has been widely used in more than 1,400 research institutes worldwide for the design of materials such as batteries, ceramics, catalysts, metals and semiconductors.

Usage

• –	Electronic Minimization
  –	Semiconductor Characterization
  –	Structural Optimization
  –	Molecular Dynamics
  –	Characteristic Analysis of the Electrode
  –	Magnetic Calculation
  –	Transition State Calculations etc.

Acceleration

The basic algorithms of first-principles calculations are vector-oriented, as they are matrix operations and fast Fourier transforms.

The analysis calculation time is reduced by about “45%" compared to the calculation on the Xeon server and up to 1.78 times higher computing performance.

QuantumESPRESSO

Application Overview

An integrated suite of Open-Source computer codes for materials modeling based on electronic structure calculations of PWscf (Plane-Wave Self-Consistent Field).

Usage

• –	Estimation of the electronic state of the crystal, electrical conduction properties and optical excitation spectra
  –	Material structure exploration for material development
  –	Modeling of various materials by molecular simulation of crystals, liquids, etc.

Acceleration

The algorithms underlying first-principles calculations are suited for vectors, as they are matrix operations and fast Fourier transforms.

The analysis calculation time is reduced by about “a half" compared to the calculation on the Xeon server.

Structural analysis

CalculiX

Application Overview

CalculiX is an open source software for finite element analysis.

It was developed by a team of employees at MTU Aero Engines, a German aviation engine manufacturer.

You can perform engineering calculations such as structural analysis, strength analysis, heat transfer analysis, and coupled analysis.

It has been developed to be compatible with the Abaqus input file format (INP), a well-known finite element analysis software.

Usage

• –	Model building and computational processing for small aircraft such as jet engines
  –	Falling Impact Analysis of equipment
  –	Evaluation of warpage and stress due to thermal stress on electronic circuit boards, etc.
  –	Prediction of Fatigue Life of Brazed Parts
  –	Its design simulation can be used for modeling and analysis of various types of structures, and is used in architecture, manufacturing, and material development.

About the SX-Aurora TSUBASA version of CalculiX ("CalculiX for Aurora")

• –	We have incorporated our NLC (Numeric Library Collection) HeteroSolver and SBLAS into the CalculiX solver
  –	The implemented solver is available for Static analysis, Dynamic analysis, Thermal analysis and so on.
  –	In this public version, it is possible to build a working environment using PrePoMax* as a pre-post processing tool
  –	This “CalculiX for Aurora” version is the result of joint research with Professor Ryoichi Shibata of Gifu National College of Technology. In addition, Industry Supercomputer Promotion Center (ISCPC) cooperated with us in accelerating and creating a tool (builder) for building the usage environment

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About PrePoMax

PrePoMax is a free structural analysis tool available exclusively for Windows that incorporates the traditionally highly evaluated open source "structural analysis CAE solver" called "CalculiX" and it is also extremely easy to use, approaching the level of commercial CAE.

Acceleration

The Aurora version of CalculiX uses a hybrid calculation model that combines VH and VE, which is one of the features of SX-Aurora TSUBASA.

We performed calculation in VH for those operations which are not suitable for vectorization such as pre-processing and post-processing parts of CalculiX, and embedded our NLC (Numerical Library Collection) HeteroSolver (direct method) and SBLAS (iterative method (CG method)) in the analysis solver to execute them in VE.

By this method, we achieved high speed calculation.

Comparing to the original SPOOLES solver on Xeon server, the analysis calculation is approximately 5 times faster for piston-stress static analysis and about 8 times faster for Contact Analysis of Nail Joints in Wooden Construction.

Library

Super Matrix Solver

Overview

Purpose

Performance