DPMTA - Distributed Parallel Multipole Tree Algorithm

News!

12/17/02 - Another day, another patch. This patch fixes a problem in the dpmta_test code for MPI implementations. Current version is 3.1.2p3.

10/23/02 - Whoops, spoke too soon. I have released a patch to 3.1.2 which fixes bad behavior from the PMTAresize() function.

10/15/02 - DPMTA 3.1.2 has been released. This is a bugfix release which corrects communication problems when used with MPI. Get it from the link below.

04/04/2002 - DPMTA 3.1 has been released unto the world. The big feature addition is support for MPI as well as PVM. One of the limitations of adaption of MPI is that the DPMTA distributed model is limited to a "MIMD-only" design, dropping the last remnants of the master/slave model. In addition, I have cleaned up the multipole librarys sources and removed all older multipole functions that were not used or that have been replaced by more efficient implementations. The code in general is much more readable, esspecially in the timing code modules, which were redesigned.

11/06/2001 - Well, it's been a while since I updated this page. But the big news is that I am preparing to release version 3.1 of DPMTA. This release will include vastly cleaned up code with several new performance enhancements. But the big news is that DPMTA will now include support for MPI! I will be releasing a Beta version with partial MPI support (some features not supported for MPI yet) hopefully by December.

12/06/2000 - DPMTA version 3.0.4 has been released! This is a maintenance release that combines a general cleanup of the code as well as bug fixes and a couple performance enhancements. See the README.changes files for details.

Overview

DPMTA is a portable implementation of the Paralel Multipole Tree Algorithm (PMTA) which runs in a distributed environment under the PVM toolset. DPMTA  provides application programmers with a easy to use interface to compute full N-body interaction solutions.

Although DPMTA is targeted mainly for the high precision requirements of Molecular Dynamics (MD) simulations, its generic interface makes it useful for many other applications. DPMTA has been successfully incorporated into several existing MD programs, including Sigma and NAMD.

Features

• Implements an efficient heirarchical multiple algorithm.
• Uses efficient F and G Multipole Formulation for added performance.
• User selectable processing paramenters allows application specific tradeoff between accuracy, problem size and execution time. DPMTA allows the user to set exact upper error boundaries.
• A simple application interface that allows quck and easy integration of DPMTA into existing application programs.
• Portable to wide vairiety of Unix and other platforms. DPMTA will run on any number of processors with excellent scalability (>75% on many platforms).
• Can compute multipole-based Lennard-Jones Interactions.
• Handles parallel-piped non-cubic simulation regions.
• Performs Macroscopic Assembly Compuations as an alternative to Ewald summation to simulation infinite periodic latices. In addition, DPMTA can perform simple periodic boundary computations.
• Runs as a distributed parallel process under PVM, MPI, or as an efficient serial algorithm.
• Computes Virial Tensor approximations for constant pressure simulations.
• Allows programmer to use Morton, Hilbert, or Row/Column ordering of cells for efficient distributed allocation of work among processors.
• Implements a simple Load Balancing algorithm to efficiently partition the computation distribution when used in a distributed environment.

Documentation

A Users Guide is available in both Postscript and HTML that describes the package in more detail.

In addition, several papers relating to DPMTA have been published by the Scientific Computing Group and are available here.

Source

A tarred and compressed distribution of the latest revision of the source is also available. The source code is fully commented and includes sample test programs and the postscript version of the latest Users Guide.

Comments

Please send all comments and requests for imformation to the PMTA mailing list: pmta@ee.duke.edu.