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This from Steve Harnish. Randall Hall has also built LAMMPS on the BCCD, he reports that VMD works well for the visualization, including the real-time display of running simulations.

As the site will tell you, “Building LAMMPS can be non-trivial.” There are compiler options, additional libraries and (many) pre-set makefiles to be tried or adapted.

Download LAMMPS tarball:

$ mkdir LAMMPS
$ wget
$ tar zxf lammps.tar.gz

2. Build LAMMPS:

  • Skim the directions at
  • Go to sub-directory src in your unpacked lammps directory (format of directory’s name: lammps-DayMonthYear – for example lammps-18Feb13)
  • Type “make” (enter) to see the list of machines with ready-made makefiles.
  • Use the make file that corresponds to: spirit = HP cluster 64-bit, mpicxx, native MPI, FFTW. The command to build this version of LAMMPS is:
$ make spirit 

3. Run Simulations:

This material is based upon work supported by the National Science Foundation under Grant Number (1258604).

Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.

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