Elements of ICME Workshop

23–25 July • 8:30 am–4 pm • 2240 DCL

General Information

The objective of this course is to present to research engineers the foundations of and recent developments within integrated computational materials engineering (ICME). ICME promises designers and engineers the potential to shorten product and process development time using computational design methods. This workshop will focus on the fundamental engineering problems addressed by ICME, computational components (and their integration) of ICME, and both recent developments and open questions in the field. The target audience consists of materials researchers from academia and industry who desire a review of current practices, open questions, and cutting-edge techniques in computational materials science and its incorporation into ICME.

This example-driven three-day research workshop, hosted by Computational Science and Engineering at the University of Illinois, will introduce researchers to the elements of integrated computational materials engineering (ICME). Lectures and tutorials will alternate with hands-on practical exercises, and participants are encouraged both to help one another, and to try applying what they have learned to their own research problems during and between sessions. Participants should bring their own laptops to work on for hands-on components—contact Neal Davis if you need special accomodation.

Who: The target audience for this research workshop is academic researchers— faculty, postdoctoral students, graduate students, and other researchers— who are interested in exploring the new field of ICME to further their insight into processes and structures.

Where: 2240 Digital Computer Laboratory, 1304 West Springfield Avenue, Urbana, Illinois

When: 23–25 July, 2014
8:30 am–4 pm

Contact: Please mail cse@cse.illinois.edu for more information.


Wednesday 23 July


8:30 am–9:30 am

Accelerated Materials Research

Santanu Chaudhuri
Applied Research Institute
University of Illinois

9:30 am–10:30 am

ICME & Industry

Jason Sebastian

10:45 am–11:45 am

Materials Project & Materials Genome Initiative

Shyue Ping Ong
University of California at San Diego

11:45 am–1:00 pm


computational methods

1:00 pm–2:00 pm

Knowledgebase of Interatomic Models

Ryan Elliott
Aerospace Engineering & Mechanics
University of Minnesota

2:15 pm–4:00 pm

Molecular Dynamics with LAMMPS

Andrew Ferguson
Materials Science & Engineering
University of Illinois
(Slides) (Scripts)

Thursday 24 July

computational methods (continued)

8:30 am–9:30 am

Introduction to Quantum Monte Carlo

David Ceperley
University of Illinois

9:30 am–10:45 am

Quantum Monte Carlo with QWalk

Lucas Wagner
University of Illinois
(Slides) (Scripts)
For the scripts, please also install the Python modules MatPlotLib and python-tk.

11:00 am–12:00 pm

QMC Applications

Elif Ertekin
Mechanical Science & Engineering
University of Illinois

12:00 pm–1:00 pm


characterization & analysis

1:00 pm–1:45 pm


Bill Wilson
Frederick Seitz Materials Research Laboratory
Materials Science & Engineering
University of Illinois

1:45 pm–2:45 pm

Mesoscale Computational Materials Science: What is it, why should I care, and how do I do it?

Olle Heinonen
Materials Science Division
Argonne National Laboratory

3:00 pm–4:00 pm

Nanomaterial Fabrication & Characterization

SungWoo Nam
Mechanical Science & Engineering
University of Illinois

Friday 25 July

characterization & analysis (continued)

8:30 am–9:30 am

Ab Initio Computation for Materials Characterization

Maria Chan
Center for Nanoscale Materials
Argonne National Laboratory

9:30 am–10:30 am

Visualization with VMD

John Stone
Theoretical & Computational Biophysics Group
Materials Science & Engineering
University of Illinois
(LAMMPS data) (Slides)

10:45 am–11:45 am

Diffraction Simulations using LAMMPS and SEAGrid Science Gateway

Sudhakar Pamidighantam
National Center for Supercomputing Applications

11:45 am–12:45 pm

Enriched FEM for Heterogeneous Materials

Philippe Geubelle
Aerospace Engineering
University of Illinois

12:45 pm–1:00 pm

Closing Remarks

Neal Davis
Computational Science & Engineering
University of Illinois

1:00 pm–2:00 pm



2:00 pm–5:00 pm

Materials Design with COMSOL Multiphysics (Public Session)

Temesgen Kindo


This workshop will include several hands-on sessions. You can install the software listed here directly on your machine or a virtual machine image will also be made available for download. The virtual machine image can be loaded using VirtualBox or a compatible virtualization program. Please download and test it prior to the start of the workshop.

Software Packages

Virtual Machine

Install VirtualBox for your OS. Download the virtual machine image located here. (This image has since been removed.)

The username and password are: cseuser and cseuser1

To load the image into VirtualBox:

  • Open VirtualBox and select "New" at the top of the main window.
  • Create a virtual machine with name "ICME" and of type "Linux", version "Ubuntu 64-bit".
  • Give the VM about half of your laptop's RAM.
  • Use the existing virtual hard drive file, selecting the image you have downloaded from this site.
  • Open the Settings button and the Display tab. Give the VM 128 MB of video memory.
  • Also in Settings, under the Shared Folders tab, you may find it convenient to add your Downloads folder as an automounted full-access folder. (This facilitates adding and removing files from the VM drive.)
  • Press "Start" to open the VM.
  • I also find it convenient to share the clipboard between my main computer and my VM (in the menu, Devices→Shared Clipboard→Bidirectional)
  • If the VM won't run, try enabling hardware virtualization in your machine's BIOS. (Look it up, as it is machine-specific.)

LAMMPS Molecular Dynamics

LAMMPS is a classical molecular dynamics code which is highly scalable and integrable with other programs such as Quantum Espresso.

LAMMPS executables are available for major platforms.

QWalk Quantum Monte Carlo

QWalk is a program developed to perform high-accuracy quantum Monte Carlo calculations of electronic structure in molecules and solids.

OVITO Open Visualization Toolkit

OVITO is a scientific visualization and analysis software for atomistic simulation data, available for all major platforms.

VMD Visual Molecular Dynamics

VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3D graphics and built-in scripting.


MATLAB is a high- level language and interactive environment for numerical computation, visualization, and programming.

We will use MATLAB for scripting. As the University has already purchased a sitewide MATLAB license, we will use MATLAB 8.3 R2014a.

As MATLAB is not supported on virtual machines, a tweak is necessary for it to work properly. Please open the Settings in VirtualBox and open the Network tab. Under the advanced drop-down, please change the MAC address to 080027F34F0C.

COMSOL Multiphysics

COMSOL is a general-purpose software platform, based on advanced numerical methods, for modeling and simulating physics-based problems.

COMSOL will provide a temporary license and installation files for the latest version at the COMSOL workshop Friday afternoon.

GridChem will be discussed independently.