CSRC Workshop on LAMMPS for Non-equilibrium System  


                 Dr. Changho Kim & Yu-Hang Tang, Brown University


                                                    Date: September 24, 2015

                                          Location: Room A303, CSRC 

9:30 – 10:00

Multiscale Universal Interface: A concurrent  framework for coupling heterogeneous solvers (Yu-Hang Tang)

10:15 – 12:15

LAMMPS Introduction (Yu-Hang Tang)

  • compiling for serial/parallel execution

  •  using additional packages

  • initial configuration

  • integrator

  • checkpoint

  • output

  • fixes

  • parallel execution

  • compiling with accelerator support

  • scripting

  • customization

14:00 – 14:30

Quantifying  uncertainties in equilibrium particle dynamics simulations       (Dr. Changho Kim)

14:45 – 17:00

Calculation of physical quantities from LAMMPS (Changho  Kim)

  • generating equilibrium samples

  • calculating diffusion coefficient

  • calculating shear viscosity

  • post-processing

  • non-equilibrium MD simulation

  • large-sized  ensemble runs

Short Biosketch of lecturers:


     Dr. Changho Kim

[1] Dr. Changho Kim is currently working as a post doc at the Division of Applied Mathematics, Brown University after receiving his second PhD from the division this May. In October, he is going to join the Center for Computational Sciences at the Lawrence Berkeley National Laboratory. He received his first PhD from the department of Chemistry, KAIST (Korea Advanced Institute of Science and Technology). His research interests include various mathematical analysis on molecular dynamics systems and microscopic and mescoscopic (i.e., stochastic) descriptions of fluid and soft-matter systems. With a synergistic use of mathematical analysis, physical theories, and large-sized computations, he has recently investigated the microscopic theory of Brownian motion and the uncertainty quantification for molecular dynamics simulations.


       Yu-Hang Tang

[2] Yu-Hang Tang is a Ph.D. candidate with the Division of Applied Mathematics at Brown University. His primary research interests focus on High Performance Computing and concurrent multiscale coupling with applications in modelling soft matter systems and physiological fluids. He is the author of several open-source software packages, including the LAMMPS USERMESO GPU-accelerated package for Dissipative Particle Dynamics (DPD) and Smoothed Particle Hydrodynamics (SPH) simulations, as well as the Multiscale Universal Interface library for coupling standalone solvers to perform multiscale simulations. He is a reviewer of the Journal of Computational Science and a NDA member with NVIDIA.




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