Stages of executing the simulation
A LAMMPS simulation is executed by iterating over timesteps (for example, velocity Verlet integration) or through algorithms that do not perform timestepping (for example, minimization). Next, we will describe the Verlet integration scheme as implemented in verlet.cpp
and then briefly outline the minimization scheme implemented in min.cpp
.
verlet.cpp
The verlet.cpp
class implements timestepping through a series of methods that are executed in a pre-defined order. At the beginning of a timestep, the following methods in verlet.cpp
are called:
init()
: This method checks whether fixes are defined in the input script and sets up flags for arrays, shown as follows:
force_clear()
: This method clears forces on all atoms to store combined forces during the course of the timestep: