XMD - Molecular Dynamics for Metals and Ceramics

News

2011-02-18 A new version of XMD, version 2.5.38, is available for download here. A much faster neighbor list algorithm has been added to XMD and made the default. Here is a graph showing the difference in execution time.
The newer faster CELL algorithm is now the default. To revert to the old algorithm you can use the command

   NSEARCH SORT

Note the the old SORT algorithm is better when

You have a small repeating boundary distance that is between twice and three times the neighbor cutoff distance — the CELL algorithm will not work then. The SORT algorithm will not work when the boundary distances is less than twice the neighbor cutoff distance.

You have a simulation where atoms have been detached from the bulk and are flying away. In this case the CELL algorithm can be very inefficient.

Also, a previously undocumentated option has been added; the WRITE command option VAR.

2010-03-14 Version 2.5.35 of XMD is available for download here. It fixes a small bug that occurs when input files created on Windows are used by XMD on Unix and when at the same time the commands REPEAT ... END are used.

Also, several previously undocumentated options have been added; these are the WRITE command options AVG, MIN, MAX and NOHEAD, and the "PLOT SYMBOL" option FILLALL.

2009-12-05 There's a new version of msd. This version corrects a bug that causes msd to fail when reading COR files.

2009-04-25 There's a new version of strain. This version corrects a few bugs that arose when calculating the strain for a system with repeating boundary conditions.

2007-10-07 I have posted a new program, strain, which calculates the strain of an atom. Please see this for more information.

2005-01-07 Another bug in xmd-2.5.34.tar.gz when compiling using GCC under AIX5.2. The fixed package is called xmd-2.5.34-1.tar.gz. Please obtain from download page.

2004-01-06 If you downloaded xmd-2.5.34.tar.gz in the past three days you have gotten a broken copy which doesn't compile correctly (the ./configure step fails). Please re-download xmd-2.5.34.tar.gz and re-install.

2004-01-04 XMD moved to SourceForge. See new version xmd-2.5.34 under Download. The changes since the previously released version (xmd-2.5.32) are

      Version 2.5.34
      Nov 18, 2004
      (1) Compile using standard ./compile and make instead of old method.
      (2) Add new and as yet undocumented command NSEARCH with options 
      SORT, CELL, CELL2 to select neighbor search algorithm.  The choices
      are "SORT", the original neighbor search algorithm (the default), 
      "CELL", a new faster cell based algorithm, and "CELL2", an alternate 
      faster cell algorithm from David Read.
      
      Version 2.5.33
      Mar 18, 2004
      (1) Fix documentation of the SELECT NEAR command.
      (2) Add 'SELECT NEAR RADIUS r1 r2' option to SELECT NEAR (see
          manual for details).
      (3) Add CONTENTS file.
      (4) Update various README* files.