Previous LAMMPS Items

  • (12/12) Significant features added to LAMMPS in the last quarter of 2012 include file-style variables, compute inertia/molecule, pair_style mie/cut, enhanced fix gcmc for molecules, pair_style mean/sw/spline, angle_style fourier, angle_style fourier/simple, angle_style quartic, dihedral_style fourier, dihedral_style nharmonic, dihedral_style quadratic, improper_style fourier, various improvements to the new kspace_style msm, an extension of kspace_style pppm to enable grid communication even when running on tiny sub-domains per processor, kspace_style pppm/disp for long-range LJ interactions, and the moltemplate molecular pre-processing package. See authors here and details here.
  • (11/12) Released a molecular version of GCMC.
  • (10/12) Added the moltemplate molecular builder tool to the LAMMPS distro.
  • (9/12) Significant features added to LAMMPS in the third quarter of 2012 include a 2-FFT option for kspace_style pppm, a new multilevel summation method long-range solvers kspace_style msm, fix rigid/npt and fix rigid/nph, a new Fortran wrapper on the LAMMPS library, compute erotate/sphere/atom, compute contact/atom, pair_style lj/cut/coul/dsf and coul/dsf, and a simplification of the Python interface to LAMMPS that now works entirely thru shared libraries. See authors here and details here.
  • (8/12) Added GPU benchmark data for the Titan Development supercomputer at ORNL (used to be Jaguar), with timings on up to 512 GPU-enabled nodes.
  • (8/12) Added constant pressure options for simlulating rigid bodies in the NPT or NPH ensembles, via the fix rigid/npt and fix rigid/nph commands.
  • (6/12) Significant features added to LAMMPS in the second quarter of 2012 include an option to have both kinds of restart file output simultaneously, compute group/group with kspace option, pair_style lcbop, fix restrain for bonds and angles, improper_style cossq, improper_style ring, fix colvars command and a USER-COLVARS package, read_dump command, added optional variable dependence to many commands, rerun command, USER-MOLFILE package and dump molfile command, faster TIP4P water potential, fix balance, fix rigid input of user-defined moments of inertia for overalpped rigid bodies, granular rigid bodies with the correct effective mass in the GRANULAR package, and pair_style bop. See authors here and details here.
  • (6/12) Added a static and dynamic load balance via the balance and fix balance commands, for use with problems where particles do not fill the simulation box uniformly.
  • (6/12) Added rerun and read_dump commands to allow dump files to be reprocessed by LAMMPS.
  • (5/12) Added a USER-COLVARS package and fix colvars command to interface LAMMPS to an open-source collective variables package for the calculation of potentials of mean force (PMFs) in various scenarios.
  • (3/12) Significant features added to LAMMPS in the first quarter of 2012 include pair_style lj/smooth/linear, fix reax/c/bonds, angle_style dipole, dihedral_style table, more GPU-enabled pair styles in the GPU package, quit command, pair_style kim, pair_style meam/spline, pair_style beck, new forcezero linesearch method for minimization, change_box command, balance command, per-atom energy and virial tabulation for KSpace solvers, reworking of the accuracy criteria for Kspace solvers, and a general capability for building for Windows with packages, using Visual Studio. See authors here and details here.
  • (2/12) Added per-atom energy and virial tallying to the long-range PPPM and Ewald solvers used via the kspace_style command.
  • (1/12) Added a pair_style kim to support use of potentials archived by the Knowlegebase of Interatomic Models (KIM) project.