lammps/examples/ELASTIC_T/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