README_run.sh
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README_run.sh
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			# --- Running LAMMPS ---
			#
			# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
			# input scripts which link to the input scripts and data files
			# you hopefully have created earlier with moltemplate.sh:
			# system.in.init, system.in.settings, system.data
			# If not, carry out the instructions in "README_setup.sh".
			#
			# -- Instructions: --
			# If "lmp_mpi" is the name of the command you use to invoke lammps,
			# then you would run lammps on these files this way:


			lmp_mpi -i run.in.npt # minimization and simulation at constant pressure
			lmp_mpi -i run.in.nvt # minimization and simulation at constant volume

			#(Note: The constant volume simulation lacks pressure equilibration. These are
			# completely separate simulations. The results of the constant pressure
			# simulation might be ignored when beginning the simulation at constant
			# volume. (This is because restart files in LAMMPS don't always work,
			# and I was spending a lot of time trying to convince people it was a
			# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
			# Read the "run.in.nvt" file to find out how to use the "read_restart"
			# command to load the results of the pressure-equilibration simulation,
			# before beginning a constant-volume run.





			# If you have compiled the MPI version of lammps, you can run lammps in parallel
			#mpirun -np 4 lmp_mpi -i run.in.npt
			#mpirun -np 4 lmp_mpi -i run.in.nvt
			# (assuming you have 4 processors available)