MICCoM Summer School

The first MICCoM Summer School on Computational Materials will be taking place at the Research Computing Center (RCC), located on the campus of the University of Chicago, on July 17th-19th, 2017.

Download the flyer

The school will include lectures and hands-on exercises which apply cutting-edge algorithms to simulations of soft and hard materials, utilizing codes developed by the MICCoM center: first principles molecular dynamics (Qbox), GW calculations (WEST), and free energy and reactive path sampling methods (SSAGES/COPSS). In particular, the school will focus on how these codes may be used and coupled in order to compute properties of complex heterogeneous systems and how to validate experimental data. Graduate students in molecular engineering, physics, chemistry, chemical engineering, and materials science who are interested in participating are invited to submit their application before April 15th, 2017. Accommodation will be provided on the campus of the University of Chicago. A limited number of travel grants is available.

The MICCoM Computational School 2017 is endorsed by the Materials Research Society®

Agenda

July 17th - Morning
Introductory lectures on classical and first principles molecular dynamics and GW methods
July 17th
Introductory lectures on Qbox, WEST, and SSAGES/COPSS
July 18th
Hands-on practice with SSAGES and Qbox
July 19th
Hands-on practice with WEST and COPSS

Please note that participants are expected to bring their own laptop. The Research Computing Center will provide access to computing clusters.

Instructors


  • Giulia Galli, University of Chicago & Argonne National Lab.
  • Juan de Pablo, University of Chicago
  • Marco Govoni, Argonne National Lab
  • François Gygi, University of California, Davis
  • Jonathan Whitmer, University of Notre Dame
  • Hythem Sidky, University of Notre Dame
  • Xikai Jiang, University of Chicago
  • Jiyuan Li, University of Chicago
  • Yamil J. Colon, Argonne National Lab
  • Michael A. Webb, University of Chicago
  • Ashley Guo, University of Chicago
  • Federico Giberti, University of Chicago

  • Organizers

  • Giulia Galli, University of Chicago & Argonne National Lab.
  • Juan de Pablo, University of Chicago
  • Marco Govoni, University of Chicago & Argonne National Lab.
  • François Gygi, University of California, Davis
  • Venue

    The Summer School will be hosted at the William Eckhardt Research Center (ERC), on the campus of the University of Chicago at:
    Room ERC 161, 5640 South Ellis Avenue, Chicago, Illinois 60637



    Lodging

    Accommodation will be provided on the campus of the University of Chicago, right across the street from the William Eckhardt Research Center at:
    Max Palevsky Residential Commons, 1101 East 56th Street, Chicago, Illinois 60637


    For those of you staying in the dorms, you should report to the residence hall at the Max Palevsky Residential Commons, 1101 E. 56th Street on the campus of the University on Sunday afternoon when you arrive. Please note check-in is 2:00pm on your arrival date and check-out is 12:00pm on your departure date.

    Please note, the University is paying for accommodations directly for the time period of July 16-July 20th.
    The University can accommodate a slightly later check out such as July 21/July 22 but not an earlier check in prior to July 16. Unfortunately the rooms are not available prior to July 16th.
    If you plan to arrive prior to July 16th, you will need to secure your own accommodations.
    Below are some hotel recommendations:

    A hotel close to the University of Chicago campus is Hyatt Place

    Hotel close to downtown Chicago: Chicago Club Quarters Hotel, Radisson Blu Aqua Hotel-Chicago, InterContinental-Chicago, Hilton-Chicago.

    Food

    Breakfast and lunch will be provided all three days (in ERC 161 - the same room as the workshop), and dinner is provided on Tuesday July 18th in the atrium (right outside ERC 161). For dinner on Monday and Wednesday, you are free to explore options in Hyde Park.

    Here is a good list of nearby restaurants: http://collegeadmissions.uchicago.edu/visiting/planning/where-to-eat


    Travel Grants

    Some travel grants are available.
    In order to receive travel support for the MICCoM School, please remember to attach/include the following:
    • a scanned copy of your travel tickets with the amount you paid and ticket number
    • scanned copies of receipts
    • a valid proof of identity
    • wire transfer form (domestic or international)
    • if you prefer a check, please include preferred mailing address
    • travel breakdown form
    Return all forms via email to smarijan@uchicago.edu.
    All travel support will be issued after the MICCoM School event (after July 20th).

    The MICCoM Computational School 2017 is endorsed by the Materials Research Society®

    Agenda

    Download the Program of the School (shown below).

    The school begins on Monday, July 17th in room ERC 161 of the William Eckhardt Research Center, 5640 S Ellis Ave, Chicago, IL 60637. Note that after a continental breakfast at 7:30am, the first event is a welcome at 8:10am, followed by the first lecture at 8:15am.

    Resources

    Computer Cluster Information

    Connecting

    Download the instructions for connecting to the computer cluster.

    Shared project folder

    • All participants/instructors will have access to a shared project folder for ease of disseminating materials (in addition to individual home directories for each participant)
    • Location: /project2/miccom-school
    • Size: 1TB
    • Students will have a soft link in their home folder that points to this shared space for ease of finding shared folder.

    Account & Allocation

    • Each participant's home directory will have a 30GB quota
    • Each participant's scratch directory has a 100GB soft and 5TB hard limit
    • SBATCH options that should be included in your sbatch script:
    #SBATCH --account=miccom-school
    #SBATCH --reservation=miccom-school
    #SBATCH --partition=sandyb
    #SBATCH --ntasks-per-node=16

    Software and Scientific Background




    SSAGES hands on

    SSAGES submission script:

    #!/bin/bash

    #SBATCH --job-name=SSAGES_LAMMPS
    #SBATCH --output=SSAGES_LAMMPS.out
    #SBATCH --error=SSAGES_LAMMPS.err
    #SBATCH --time=1:00:00
    #SBATCH --account=miccom-school
    #SBATCH --reservation=miccom-school
    #SBATCH --partition=sandyb
    #SBATCH --ntasks-per-node=16

    mpirun -np x /project2/miccom-school/ssages/software/SSAGES-LAMMPS/build/ssages Input.json

    Qbox hands on

    Downloads:
    Qbox examples

    WEST hands on

    Downloads:
    Hands-on: WEST

    COPSS hands on

    Downloads:
    Hands-on: COPSS

    Pictures

    Day 1

    Day 2

    Day 3

    Application

    Applications are now closed.

    We thank all applicants for their interest.