lammps/bench/POTENTIALS

These are input scripts used to run benchmark tests for many of the
interatomic potentials in LAMMPS.  The results of running these
scripts on different machines are shown on the Potentials section of
the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench).

Examples are shown below of how to run these scripts.  Log files for
running them on 1 and 4 processors of a Linux box are included in the
directory.  This assumes that the executable lmp_linux has been built
with the appropriate packages installed in order to run with a
particular potential.  For the ReaxFF potential invoked by the in.reax
script, you should build the Fortran ReaxFF library in lib/reax, using
the included reax_defs.h file to enable the problem size specified by
the in.reax file.

Any potential parameter file(s) used by the input scripts are also
included in this directory.

Note that some of the input scripts read data files of atomic
coordinates via the "read_data" command.  Those data files are NOT
included in this directory, to make the LAMMPS download tarball
smaller.  They are available on the Benchmark page of the LAMMPS WWW
site (lammps.sandia.gov/bench), via the tarball link in the table
under the Potentials section.  If you download and unpack the tarball
for a particular potential, the data file is included.

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lmp_linux < in.fene
lmp_linux < in.tersoff

mpirun -np 4 lmp_linux < in.fene
mpirun -np 4 lmp_linux < in.protein