I am new to LAMMPS and was trying to find out if there is some way to
dump the temperature of a subset of atoms to a file on a regular basis
without modifying the code. I have done my own coding for small systems
in FORTRAN but wanted to try LAMMPS out to take advantage of the
parallel code to model larger structures, but I need to track the
temperatures subsets of atoms throughout my simulation. I see I can
group the specific atoms of interest and use the temperature command to
define how temperatures are computed, but is there a way to dump the
temperature(s) of the specific atom set to a file at desired N
timesteps? Ultimately, I would like to be able to do a running average
of temperature over N timesteps.
Another minor question: When defining a region, the xlo, xhi, ylo,...
values appear to require lattice cell units as defined by the lattice
command rather than the distance units as indicated in the manual. Is
this true or am I missing something. For example:
lattice fcc 5.71902
region worldbox block 0 5 0 5 -20 20 #These appear to require lattice
cell units opposed to distance units.
create_box 1 worldbox
create_atoms 1 worldbox
Will create box bounds of:
And will create a lattice filling this entire space, opposed to a box