Molecular Dynamics

MD, a C++ program which carries out a molecular dynamics simulation.

The computation involves following the paths of particles which exert a distance-dependent force on each other. The particles are not constrained by any walls; if particles meet, they simply pass through each other.

The problem is treated as a coupled set of differential equations. The system of differential equation is discretized by choosing a discrete time step. Given the position and velocity of each particle at one time step, the algorithm estimates these values at the next time step.

To compute the next position of each particle requires the evaluation of the right hand side of its corresponding differential equation. Since each of these calculations is independent, there is a potential speedup if the program can take advantage of parallel computing.

This version of the program is intended as a starting point; students are asked to examine the program and add the appropriate OpenMP directives to run it in parallel.

Note that this program exhibits a remarkable speedup if we simply compile it with the "-O2" optimization option.


md nd np step_num dt


The computer code and data files described and made available on this web page are distributed under the GNU LGPL license.


MD is available in a C version and a C++ version and a FORTRAN90 version and a MATLAB version and a Python version.

Related Data and Programs:

FFT_SERIAL, a C++ program which demonstrates the computation of a Fast Fourier Transform, and is intended as a starting point for developing a parallel version using OpenMP.

HEATED_PLATE, a C++ program which solves the steady state heat equation in a 2D rectangular region, and is intended as a starting point for implementing an OpenMP parallel version.


MD_OPENMP, a C++ program which carries out a molecular dynamics simulation, using OpenMP for parallel execution.

MXM_SERIAL, a C++ program which sets up a matrix multiplication problem A=B*C, intended as a starting point for implementing a parallel version.

POISSON_SERIAL, a C++ program which computes an approximate solution to the Poisson equation in a rectangle, and is intended as the starting point for the creation of a parallel version.

PRIME_SERIAL, a C++ program which counts the number of primes between 1 and N, intended as a starting point for the creation of a parallel version.

QUAD_SERIAL, a C++ program which approximates an integral using a quadrature rule, and is intended as a starting point for parallelization exercises.

SEARCH_SERIAL, a C++ program which searches the integers from A to B for a value J such that F(J) = C. this version of the program is intended as a starting point for a parallel approach.


  1. Matthew Allen, Dominic Tildesley,
    Computer Simulation of Liquids,
    Oxford University Press, 1987,
    ISBN: 0198556454,
    LC: QC145.2.
  2. Peter Arbenz, Wesley Petersen,
    Introduction to Parallel Computing - A practical guide with examples in C,
    Oxford University Press,
    ISBN: 0-19-851576-6,
    LC: QA76.58.P47.
  3. Rohit Chandra, Leonardo Dagum, Dave Kohr, Dror Maydan, Jeff McDonald, Ramesh Menon,
    Parallel Programming in OpenMP,
    Morgan Kaufmann, 2001,
    ISBN: 1-55860-671-8,
    LC: QA76.642.P32.
  4. Barbara Chapman, Gabriele Jost, Ruud vanderPas, David Kuck,
    Using OpenMP: Portable Shared Memory Parallel Processing,
    MIT Press, 2007,
    ISBN13: 978-0262533027,
    LC: QA76.642.C49.
  5. Furio Ercolessi,
    A Molecular Dynamics Primer
  6. Philipp Janert,
    Gnuplot in Action: Understanding Data with Graphs,
    Manning, 2008,
    ISBN: 1-933988-39-8.
  7. Dennis Rapaport,
    An Introduction to Interactive Molecular-Dynamics Simulation,
    Computers in Physics,
    Volume 11, Number 4, July/August 1997, pages 337-347.
  8. Dennis Rapaport,
    The Art of Molecular Dynamics Simulation,
    Cambridge University Press, 2004,
    ISBN: 0521825687.

Source Code:

Last revised on 27 March 2020.