Software Demonstration and Course Description

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Software Demonstration and Course Description

• P.N. Lai

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Presentation Flow

• MPICH and SPRNG
• mpiJAVA
• Gaussian
• AMBER
• VMD
• Recurring High Performance Computing Course

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MPICH and SPRNG

• Himalaya Option Pricing using Monte Carlo and
  Quasi Monte Carlo Simulation
• Like an Asian option, the Himalaya is a call on
  the average performance of the best stocks within
  the basket. Throughout the life of the option,
  there are particular measurement dates where the
  best performer within the basket is removed, and
  this process is continued until all the assets
  with the exception of 1 have been removed from
  the basket. The total return on this last stock
  is taken as the final measure. The payoff is the
  sum of all the measured returns over the life of
  the option.
• Implemented by HKBU Mathematics Department

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mpiJAVA

• Nozzle
• This code simulates a 2-D inviscid flow through
  an axisymmetric nozzle. The simulation yields
  contour plots of all flow variables, including
  velocity components, pressure, mach number,
  density and entropy, and temperature. The plots
  show the location of any shock wave that would
  reside in the nozzle. Also, the code finds the
  steady state solution to the 2-D Euler equations

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Gaussian

• Description
• Starting from the basic laws of quantum
  mechanics, Gaussian predicts the energies,
  molecular structures, and vibrational frequencies
  of molecular systems, along with numerous
  molecular properties derived from these basic
  computation types. It can be used to study
  molecules and reactions under a wide range of
  conditions, including both stable species and
  compounds which are difficult or impossible to
  observe experimentally such as short-lived
  intermediates and transition structures.

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AMBER Assisted Model Building with Energy
Refinement

• Description
• Amber is the collective name for a suite of
  programs that allow users to carry out molecular
  dynamics simulations, particularly on
  biomolecules. The various parts of programs work
  reasonably well together, and provide a powerful
  framework for many common calculations.

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VMD Visual Molecular Dynamics

• VMD is designed for the visualization and
  analysis of biological systems such as proteins,
  nucleic acids, lipid bilayer assemblies, etc. It
  may be used to view more general molecules, as
  VMD can read standard Protein Data Bank (PDB)
  files and display the contained structure. VMD
  provides a wide variety of methods for rendering
  and coloring molecule. VMD can be used to
  animate and analyze the trajectory of molecular
  dynamics (MD) simulations, and can interactively
  manipulate molecules being simulated on remote
  computers (Interactive MD).

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Recurring High Performance Computing Course

• Introduction to Linux PC cluster
• C Programming (Optional)
• Parallel Programming using MPI
• Point to Point Communication
• Collective Communication
• Case Studies
• Software Applications

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• Time
• Begin of April
• Venue
• SCT 713