Steve Plimpton

MDI support for LAMMPS + LATTE (tight-binding code)

1

**Summary* Some adjustments & bug fixes to MDI support in LAMMPS to make it work with the LATTE QM code. Added an examples/QM dir with a LATTE sub-dir for example...

Fix pair plus dump skip

2

**Summary** Add a fix pair command and dump_modify skip option. Fix pair allows per-atom quantities calculated by a pair style to be extracted and stored in the fix. This is...

**Summary** Improve fix nvt/sllod doc page to be more clear about which SLLOD variant is implemented in LAMMPS. **Related Issue(s)** N/A **Author(s)** Pieter in 't Veld (BASF) **Licensing** By submitting...

NWChem

1

**Summary** Interface between LAMMPS and NWChem QM code. For either ab initio MD or QM/MM. A new NWCHEM package with a fix nwchem command wraps the NWChem DFT library. This...

**Summary** Implement ideas from PR #713, implemented by Chris Knight (ANL), to speed the setup of FFTs for large MPI rank counts. The other portions of the original PR #713...

Adjust fix pair to work better with minimization

1

**Summary** During minimization, insure fix pair per-atom data is extracted from pair style on initial step 0. Also insure, when there are multiple force invocations in the min linesearch during...

Support for distributed grids

21

**Summary** Refactor the GridComm class into Grid2d and Grid3d classes which partition and communicate distributed grid data across and between processors for 2d and 3d simulations. "Distributed" means the grid...

Support for general triclinic simulation boxes

1

**Summary** Allow users to input general triclinic boxes and atom configurations to LAMMPS, and likewise produce analogous outputs. Background: A general triclinic (tri) simulation box has arbitrary edge vectors A,B,C....

Add suppport for general triclinic simulation boxes and systems

22

**Summary** Allow users to input general triclinic boxes and atom configurations to LAMMPS, and likewise produce general triclinic outputs. All the new enhancements are optional new features, no change to...

## Purpose Add a new fix emit/region command which deletes and add particles each time it is invoked to the simulation volume defined by a group of grid cells. This...