LAMMPS Potential

In order to use the LAMMPS potential you must first build the serial library version of LAMMPS. This can be done by following the instructions in the lammps documentation . For most cases the following should work:

$ make makelib
$ make -f Makefile.lib serial

Once you have compiled the library copy liblmp_serial.a to the client/potentials/lammps directory in the Eon source code. The client can then be built like so:

$ make LAMMPS_POT=1

After setting the potential to lammps in config.ini you need to place a LAMMPS input file in the potfiles directory in your simulation. This file should be named in.lammps and it needs to specify what potential LAMMPS should use. Here is an example in.lammps file that uses the morse potential:

pair_style morse 9.5 #morse potential with 9.5 Angstrom cutoff
pair_coeff * * 0.7102 1.6047 2.797 #specify parameters
pair_modify shift yes #shift the potential to be zero at the cutoff

Options

lammps_logging: This option enables/disables the LAMMPS logfile. If enabled LAMMPS will log to the file log.lammps.

default: true

lammps_threads: Controls how many threads to use if LAMMPS has been compiled with OpenMP support via the USER-OMP LAMMPS package.

default: 0