README_run.sh
9a0e9670fb05lammm-devel

README_run.sh
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			# You would probably run lammps this way:
			#
			# lmp_ubuntu -i run.in.nvt

			# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
			# to the input scripts & data files you created earlier when you ran moltemplate
			# system.in.init, system.in.settings, system.data




			# -----------------------------------



			LAMMPS_COMMAND="lmp_ubuntu"

			# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
			# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.

			# Run lammps using the following 3 commands:

			"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
			"$LAMMPS_COMMAND" -i run.in.npt # pressure equilibration
			"$LAMMPS_COMMAND" -i run.in.nvt # production run

			# Alternately, if you have MPI installed, try something like this:

			#NUMPROCS=4
			#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
			#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.npt # pressure equilibration
			#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run