README_run.sh
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README_run.sh
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			# --- Running LAMMPS ---
			# -- Prerequisites: --
			# 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, system.in.sw
			# 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 are ignored when beginning the simulation at constant volume.
			# This can be fixed. Read "run.in.nvt" for equilibration instructions.)







			# 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)