Bug fixes and new features added to the 13 Apr 2009 version of SPPARKS. These are all part of the 11 Nov 2009 release, as discussed here.

10 Nov 2009

Major re-working of internal structure of SPPARKS to separate site creation and setting of site values from the applications themselves. This affords greater flexibility in setting up problems.

New commands include:

• create_box
• create_sites
• dimension
• lattice
• processors
• read_sites
• region
• set

These changes will be part of the 11 Nov 2009 major release.

22 Sept 2009

Made various bookkeeping changes internal to SPPARKS.

This is the list of changed files from the 21 Sept 2009 version.

21 Sept 2009

Added the first off-lattice application to SPPARKS to perform Metropolis Monte Carlo relaxation in parallel via simple translational moves of particles. Off-lattice applications also require pair potentials to be defined via the pair_style and pair_coeff commands.

This is the list of changed files from the 28 Aug 2009 version.

28 Aug 2009

Fixed a bug with oblique incident angles in deposition with the deposition and app_style diffusion commands.

This is the list of changed files from the 27 Aug 2009 version.

Thanks to Ed Webb (Sandia) for flagging this issue as well.

27 Aug 2009

Deprecated the old app_style diffusion, diffusion/table, diffusion/nonlinear, diffusion/deposition, pore, and pore/nonlinear commands. All of their functionality is replaced and extended by the app_style diffusion2 command, which is now just the app_style diffusion command.

Fixed two bugs in the app_style diffusion command having to do with deposition in a 2d model and with using estyle off.

This is the list of changed files from the 20 Aug 2009 version.

Thanks to Ed Webb (Sandia) for running into these problems.

20 Aug 2009

Fixed a bug in app_style diffusion2 with Schwoebel barriers that was preventing them from being calculated correctly when mixed with normal hop barriers.

This is the list of changed files from the 19 Aug 2009 version.

19 Aug 2009

Added a diag_style propensity command to enable total system propensity for KMC simulations to be output with statistics.

This is the list of changed files from the 7 Aug 2009 version.

7 Aug 2009

Added Schwoebel hops to app_style diffusion2 which are effectively 2nd nearest neighbor hops. This also affected the syntax of the barrier and the output of the diag_style diffusion command.

This is the list of changed files from the 23 Jul 2009 version.

23 Jul 2009

Also needed to update the examples input scripts to reflect the changed syntax in dump commands due to the 22Jul09 patch.

This is the list of changed files from the 22 Jul 2009 version.

22 Jul 2009

Made some enhancements to the dump command. There are now also dump_modify, dump_one, and undump commands. All of them now take a dump ID, so that you can use multiple dump files during a simulation if desired.

Additional features include changing output times via the dump_modify command, sub-selecting sites to output via the dump_modify thresh command, allowing for one file per snapshot and/or one file per processor via wildcards in the dump command filename, and allowing for output of binary or gzipped dump files.

This is the list of changed files from the 20 Jul 2009 version.

20 Jul 2009

Added a app_style diffusion2 application which will eventually replace all of the existing app_style diffusion and app_style pore variants, once we've done some more testing.

As part of the new, more general diffusion application, new commands for defining energy barrier and deposition event parameters were also added.

A new lattice option for the on-lattice application styles was added. It is fcc/octa/tetra and defines an FCC lattice with additional interstitial octahedral and tetrahedral sites. It's useful for a new application we're developing and will release at some point.

This patch also includes a new option to run with the sweep color and sector yes settings together which was not previously allowed. We think this will be useful for some rejection KMC applications to enable faster sweeping in parallel due to less communication, while still preserving the independence of site updating that coloring provides.

This is the list of changed files from the 7 Jul 2009 version.

7 Jul 2009

Added a dump_one command to force a shapshot of the lattice to be written to the file specified by the dump command.

This is the list of changed files from the 26 Jun 2009 version.

26 Jun 2009

Aidan Thompson (Sandia) fixed a bug in the recent diag_style cluster upgrade.

This is the list of changed files from the 24 Jun 2009 version.

24 Jun 2009

Enhanced the pin command for use by the app_style potts/pin command. Also enhanced the grain identification performed by the diag_style cluster command to not include pinned sites.

This is the list of changed files from the 12 May 2009 version.

12 May 2009

Fixed a dumb bug with the rejection method (rKMC) applied to app_style diffusion.

This is the list of changed files from the 14 Apr 2009 version.

Thanks to Greg Wagner (Sandia) for identifying the problem.

14 Apr 2009

Removed an application from the distribution that is still a work-in-progress. Wasn't meant to be released yet.

This is the list of changed files from the 13 Apr 2009 version.