Materials

Software Refresh - February 2017

OSC is refreshing the software stack for Oakley and Ruby on February 22, 2017 (during the scheduled downtime). During the software refresh, some default versions are updated to be more up-to-date and some older versions are removed. Information about the old and new default versions, as well as all available versions of each software package will be included on the corresponding OSC software webpage. See https://www.osc.edu/supercomputing/software-list.

Schrodinger

The Schrodinger molecular modeling software suite includes a number of popular programs focused on drug design and materials science but of general applicability, for example Glide, Jaguar, and MacroModel.  Maestro is the graphical user interface for the suite.  It allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of mole

ANSYS Mechanical

ANSYS Mechanical is a finite element analysis (FEA) tool that enables you to analyze complex product architectures and solve difficult mechanical problems. You can use ANSYS Mechanical to simulate real world behavior of components and sub-systems, and customize it to test design variations quickly and accurately.

Availability and Restrictions

ANSYS Mechanical is available on the Oakley Cluster. The versions currently available at OSC are:

Updates to Oakley Application Software - September 2015

OSC is refreshing the software stack on Oakley on September 15, 2015 (during the scheduled downtime); something we have not done since Oakley entered service in 2012. During the software refresh, some default versions are updated to be more up-to-date and some older versions are removed. Information about the old and new default versions, as well as all available versions of each software package will be included on the corresponding OSC software webpage. See https://www.osc.edu/supercomputing/software-list.

LS-PrePost

Introduction

LS-PrePost is an advanced pre and post-processor that is delivered free with LS-DYNA. The user interface is designed to be both efficient and intuitive. LS-PrePost runs on Windows, Linux, and Unix utilizing OpenGL graphics to achieve fast rendering and XY plotting. The latest builds can be downloaded from LSTC's FTP Site.

 

User-Defined Material for LS-DYNA

This page describes how to specify user defined material to use within LS-DYNA.  The user-defined subroutines in LS-DYNA allow the program to be customized for particular applications.  In order to define user material, LS-DYNA must be recompiled.

Usage

The first step to running a simulation with user defined material is to build a new executable. The following is an example done with solver version mpp971_s_R7.1.1.

Quantum Espresso

Quantum ESPRESSO (QE) is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations.  It is based on density-functional theory, plane waves, and pseudopotentials.

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