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Applications for SX-Aurora TSUBASA (samples)

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.

Developer: VASP Software GmbH
Source Code: For the availability of SX-Aurora version for VASP Version 5.4.4, please contact NEC.
SW type: ISV software (Paid software)

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.

Developer: QuantumESPRESSO Foundation (QEF)
Source Code: For the availability of SX-Aurora version for QuantumESPRESSO version 6.3/6.4.1, please contact NEC.
SW type: OSS (Free software)

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 in static steps. It can be used for static structural analysis, such as elasticity analysis and elastoplastic analysis
    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


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.

Calculation time with SX-Aurora TSUBASA version of CalculiX is 5.38 times faster than with original SPOOLES solver on Xeon.

Library

Super Matrix Solver


Overview

Super Matrix Solver is a collection of libraries originally developed by VINAS designed to solve simultaneous linear equations. It can be incorporated into numerical analysis applications in various fields.
“Super Matrix Solver-BEM” for dense matrices and “Super Matrix Solver-MF” for sparse matrices was tuned for vector processors. This library provides quick and stable solution for various simultaneous linear equations.


Purpose

Super Matrix Solver-BEM … to solve simultaneous linear equations formulated and discretized by boundary element method. Applicable in fields such as wave propagation analysis, ground vibration analysis, acoustic problem analysis, electromagnetic field analysis, etc.
Super Matrix Solver-MF … to solve simultaneous linear equations discretized by methods such as finite element, finite volume and finite difference . Applicable in fields such as structure analysis, fluid analysis, electromagnetic field analysis, etc.


Performance

Realizes High-speed computation because solving simultaneous linear equations mostly consists of matrix operations, which high performance of SX-Aurora TSUBASA contributes. Significant time saving can be achieved specifically for dense matrices.
Shared memory parallelization with OpenMP is built in.
Computational time can be reduced to approximately maximum 1/15 compared to Xeon CPUs.

Developer: VINAS Co., Ltd
Source Code: Super Matrix Solver
Super Matrix Solver-BEM
Super Matrix Solver-MF
SW type: ISV software (Paid software)