This page is a continuous listing of new features and bug fixes for the LAMMPS molecular dynamics package.
See the unfixed bug page for info on as-yet unresolved bugs.
In some cases, new features change the syntax or operation of an existing input script command, which can cause LAMMPS output to change, or can even "break" an earlier working script. These cases are highlighted below with a "BACKWARD COMPATIBILITY" note.
To stay up-to-date with the current LAMMPS, you have 3 choices:
This page contains a year's worth of new features and bug fixes.
Past years of features/fixes are here: 2011 2010 2009 2008 2007 2006 2005 2004
Periodic summaries of major new features added to LAMMPS are on the history page.
A LAMMPS "version" is the date when it was released, such as 1 Sept 2010. LAMMPS is updated continuously. Every time we fix a bug or add a feature, we release it immediately, as listed below. Each dated copy of LAMMPS contains all the features and bug-fixes up to and including that version date. The version date is printed to the screen and logfile every time you run LAMMPS. It is also in the file src/version.h and in the LAMMPS directory name created when you unpack a tarball.
10 Feb 2012
Christian Trott (U Tech Ilmenau) fixed an issue in the pair_style eam/cuda command regarding restart files.
This patch file can be applied to the 9 Feb 2012 version. This is the list of changed files.
9 Feb 2012
Combined the displace_box and change_box command into one new change_box command with additional options.
The new command allows you to change the size and shape of the simulation box, change the boundary conditions, change whether it is orthogonal or triclinic, and remap the atoms to the new box. It was previously not possible to change boundary conditions after the simulation box was initially created.
BACKWARD COMPATIBILITY issues: The displace_box command is removed. The new change_box command supports all the options the previous displace_box did, but the order of operations is now sequential thru the keywords, rather than all at once. This changes the syntax and operation of the command, particularly for the volume keyword. See the new doc page for details.
This patch also fixes a dumb end-of-the-run bug that was introduced by the 8 Feb patch.
This patch file can be applied to the 8 Feb 2012 version. This is the list of changed files.
8 Feb 2012
Removed the restriction on triclinic (non-orthongal) simulation boxes that the dimensions associated with the tilt (e.g. the x and y dimensions for xy tilt) must be periodic. There are still some restrictions with the fix npt and fix deform commands, but these are relaxed as well. For example, you can now use fix deform xy when x is not periodic.
This patch file can be applied to the 7 Feb 2012 version. This is the list of changed files.
7 Feb 2012
Asad Hasan (CMU) has added a new linesearch method for energy minimization. It is accessed via the command min_modify line forcezero. In some cases it converges the forces more quickly than the quadratic linesearch method.
This patch file can be applied to the 6 Feb 2012 version. This is the list of changed files.
6 Feb 2012
Jon Zimmerman (Sandia) has added a Beck potential to LAMMPS via the pair_style beck command.
This patch file can be applied to the 5 Feb 2012 version. This is the list of changed files.
5 Feb 2012
Alex Stukowski (LLNL) has implmented a cubic-spline based version of the MEAM potential, as a pair_style meam/spline command, which this patch adds to the USER-MISC directory. Some potential files for Si and Ti are added to the potentials directory. Others will be forthcoming.
This patch file can be applied to the 4 Feb 2012 version. This is the list of changed files.
4 Feb 2012
Small upgrade to the new pair_style kim command, to enable it to work with pair_style hybrid. In thi mode, copies of the KIM forces need to be made, since KIM zeroes the force vector it works with.
This patch file can be applied to the 3 Feb 2012 version. This is the list of changed files.
3 Feb 2012
Fixed a bug with restart files not storing sufficient information for the atom_style dipole case.
This patch file can be applied to the 2 Feb 2012 version. This is the list of changed files.
Thanks to Mario Orsi for sending an input script that illustrated the problem.
2 Feb 2012
Maintenance patch with some upgrades to the USER-OMP and GPU packages. Also a bug fix in the 31 Jan patch for allowing pair_style hybrid to use the same sub-style multiple times.
This patch file can be applied to the 1 Feb 2012 version. This is the list of changed files.
1 Feb 2012
Added a variable option to the fix deform command. This allows a user-defined time-dependent variable to define the evolution of the box deformation.
This patch file can be applied to the 31 Jan 2012 version. This is the list of changed files.
31 Jan 2012
Valeriu Smirichinski (U Minn) of the Knowlegebase of Interatomic Models (KIM) project, has written a pair_style kim command, that is essentially a wrapper on potentials in the KIM archive. Currently there are only a few potentials avaiable, but eventually they plan to have many. This pair style enables LAMMPS to use any potential in the KIM archive.
The pair_style kim doc page has instructions on how to use LAMMPS with KIM, which you need to download separately from the KIM WWW site.
There are also some simple examples of using KIM in the examples/kim directory.
This patch also includes an extension to pair_style hybrid to allow it to use individual pair styles multiple times in its list of sub-styles. This may turn out to be useful for KIM potentials, and is also useful for some physical models using native LAMMPS potentials.
This patch file can be applied to the 29 Jan 2012 version. This is the list of changed files.
29 Jan 2012
Ray Shan made an upgrade to the pair_style comb potential that fixes a memory leak and does some other optimization. He also added a new interface problem to the example/comb dir.
This patch file can be applied to the 28 Jan 2012 version. This is the list of changed files.
28 Jan 2012
Added a quit command, which can be useful to add to a script when debugging or as an invoked command in an if command to cause LAMMPS to stop.
This patch file can be applied to the 27 Jan 2012 version. This is the list of changed files.
27 Jan 2012
Added a src/Make.py script to make the management of packages, external libraries, and LAMMPS builds easier. The tool is described in this section of the doc pages.
Here is a hi-level list of operations Make.py can perform:
The last bullet can be useful when you wish to build a stripped-down version of LAMMPS to run a specific script(s). Or when you wish to move the minimal amount of files to another platform for a remote LAMMPS build.
This patch file can be applied to the 26 Jan 2012 version. This is the list of changed files.
26 Jan 2012
Ray Shan (Sandia) fixed a memory issue with the per-atom energy/virial tallying he added to the pair_style reax/c command.
This patch file can be applied to the 25 Jan 2012 version. This is the list of changed files.
Thanks to David Furman for pointing out the issue.
25 Jan 2012
Trung Dac Nguyen and Mike Brown (ORNL) have added some new GPU-enabled pair styles to the GPU pacakge: pair buck, pair eam, pair table, and pair yukawa.
This patch file can be applied to the 15 Jan 2012 version. This is the list of changed files.
15 Jan 2012
Added dump image commands to most of the example input scripts so that running the examples will produce instant images/movies.
This patch file can be applied to the 14 Jan 2012 version. This is the list of changed files.
14 Jan 2012
Andreas Aigner (JKU) found a logic bug with the region block command when it checks for overlaps with the interior surface which is when it is used as a wall.
Loukas Peristeras and Jörg-Rüdiger Hill (Scienomics) found bugs with the atom_styles angle and molecular in their logic for exchanging data between processors when the communicate vel yes option was enabled.
This patch file can be applied to the 13 Jan 2012 version. This is the list of changed files.
13 Jan 2012
Andrew Jewett has added a dihedral_style table potential which allows user input of a tabulated set of energies (and forces) as a funtion of the dihedral angle phi.
This patch file can be applied to the 12 Jan 2012 version. This is the list of changed files.
12 Jan 2012
Mario Orsi has added an angle_style dipole potential.
This patch file can be applied to the 11 Jan 2012 version. This is the list of changed files.
11 Jan 2012
Updated all the example and benchmark log files, as well as the PDF version of the manual.
This patch file can be applied to the 10 Jan 2012 version. This is the list of changed files.
10 Jan 2012
Jon Zimmerman (Sandia) has added a pair_style lj/smooth/linear that smooths the LJ interaction at the cutoff distance so the energy and force both go to 0.0, using an added term linear in the derivate (force) at the cutoff.
This patch file can be applied to the 9 Jan 2012 version. This is the list of changed files.
9 Jan 2012
Fixed a small bug with an uninitialized variable with rRESPA neighbor lists when using the inner or middle keywords.
Also fixed a glitch with the dump image command where the image orientation was non-intuitive when the "view" direction is parallel with the "up" direction in the image. This is a degenerate case that requires some special logic.
This patch file can be applied to the 8 Jan 2012 version. This is the list of changed files.
Thanks to Eric Homer (BYU) for pointing out the issue with the dump image command.
8 Jan 2012
The last couple patches were missing a few new files that didn't get added to the SVN repository. This patch should clean up those problems.
This patch file can be applied to the 7 Jan 2012 version. This is the list of changed files.
7 Jan 2012
Ray Shan (Sandia) has added a fix reax/c/bond command so that bond information can be output for the pair_style reax/c potential as it also can be for pair_style reax.
Ray also re-worked some code from Sergey Zybin (Caltech) which now allows an added option to the pair_style reax/c command to include a low gradient correction to the long-range London Dispersion, as described in their "Liu, Liu, Zybin, Sun, Goddard, JPC A, 115, 11016 (2011)" paper. Basically this is a strong, low gradient vdW attraction added to all non-bonded pairs. It is especially trained for energetic materials, and Ray verified that it yields better agreement in densities compared to experimental values for various materials. This requires a new format for the ReaxFF potential file; see the added potentials/ffield.reax.lg file for an example.
This patch file can be applied to the 6 Jan 2012 version. This is the list of changed files.
6 Jan 2012
Andres Jaramillo-Botero (Caltech) sent some upgrades to his USER-EFF package. These are the details:
This patch file can be applied to the 5 Jan 2012 version. This is the list of changed files.
5 Jan 2012
Various small changes sent by Axel Kohlmeyer (Temple U) to sync up main LAMMPS with his ICMS branch. This fixes a few small bugs, makes the STUBS dummy MPI library be fully C-compatible (instead of having a C++ wrapper), adds a target option to the fix deposit command, adds a spring direction option to the fix spring/self command, adds some Windows-compatibility code, and adds BLAS and LAPACK files used by the USER-ATC package so users don't have to find and install them if they don't have them on their system.
This patch file can be applied to the 4 Jan 2012 version. This is the list of changed files.
4 Jan 2012
These are some upgraded files for the GPU package in LAMMPS from Mike Brown (ORNL) and Axel Kohlmeyer (Temple U). This adds support in the GPU PPPM modules for the new run_style verlet/split command and also for GPU versions of some coarse-grain pair styles from Axel's USER-CG-CMM package.
This patch file can be applied to the 21 Dec 2011 version. This is the list of changed files.