run.in.min
16eed7a05366lammm-devel

run.in.min
View Options

			#########################################################
			# Example how to run this file:
			#
			# 1) Choose a ransom seed (in this case 141203)
			# (or use `bash -c 'echo $RANDOM'`)
			#
			# 2) Then, from the shell, invoke LAMMPS to collapse the polymer:
			#
			# lmp_ubuntu_parallel -i run.in -var seed 141203
			#
			#########################################################
			# eg:
			# time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min
			#########################################################

			# -- Init Section --

			include system.in.init

			# -- Atom Definition Section --

			read_data system.data

			# -- Settings Section --

			include system.in.settings

			# -- Run Section --

			dump 1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz
			thermo_style custom step pe etotal vol epair ebond eangle edihed
			thermo_modify norm no #(report total energy not energy / num_atoms)
			thermo 100 #(time interval for printing out "thermo" data)

			# Now minimize the system:

			min_style quickmin
			min_modify dmax 0.05
			minimize 1.0e-7 1.0e-8 30000 100000000

			write_data system_after_min.data