init.mod
a23a2407a716lammm-master-deprecated

init.mod
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			# NOTE: This script can be modified for different atomic structures,
			# units, etc. See in.elastic for more info.
			#

			# Define the finite deformation size. Try several values of this
			# variable to verify that results do not depend on it.
			variable up equal 2.0e-2

			# metal units, elastic constants in GPa
			units metal
			variable cfac equal 1.0e-4
			variable cunits string GPa

			# Define MD parameters
			variable nevery equal 10 # sampling interval
			variable nrepeat equal 10 # number of samples
			variable nfreq equal ${nevery}*${nrepeat} # length of one average
			variable nthermo equal ${nfreq} # interval for thermo output
			variable nequil equal 10*${nthermo} # length of equilibration run
			variable nrun equal 3*${nthermo} # length of equilibrated run
			variable temp equal 2000.0 # temperature of initial sample
			variable timestep equal 0.001 # timestep
			variable mass1 equal 28.06 # mass
			variable adiabatic equal 0 # adiabatic (1) or isothermal (2)
			variable tdamp equal 0.01 # time constant for thermostat
			variable seed equal 123457 # seed for thermostat

			# generate the box and atom positions using a diamond lattice
			variable a equal 5.431

			boundary p p p

			lattice diamond $a
			region box prism 0 3.0 0 3.0 0 3.0 0.0 0.0 0.0
			create_box 1 box
			create_atoms 1 box
			mass 1 ${mass1}
			velocity all create ${temp} 87287