README_run.sh
12150ffa7397master

README_run.sh
View Options

			# --- Running LAMMPS ---
			# -- Prerequisites: --
			# The "run.in.nvt" file is a LAMMPS input script containing
			# references to the input scripts and data files
			# you hopefully have created earlier with MOLTEMPLATE and PACKMOL:
			# system.in.init, system.in.settings, system.in.coords, system.data,
			# and table_int.dat
			# 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.min # Minimize the system (important, and very slow)

			lmp_mpi -i run.in.nvt # Run a simulation at constant volume



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