forked from lijiext/lammps
41 lines
1.4 KiB
Modula-2
41 lines
1.4 KiB
Modula-2
# NOTE: This script can be modified for different atomic structures,
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# units, etc. See in.elastic for more info.
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#
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# Define the finite deformation size. Try several values of this
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# variable to verify that results do not depend on it.
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variable up equal 2.0e-2
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# metal units, elastic constants in GPa
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units metal
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variable cfac equal 1.0e-4
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variable cunits string GPa
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# Define MD parameters
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variable nevery equal 10 # sampling interval
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variable nrepeat equal 10 # number of samples
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variable nfreq equal ${nevery}*${nrepeat} # length of one average
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variable nthermo equal ${nfreq} # interval for thermo output
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variable nequil equal 10*${nthermo} # length of equilibration run
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variable nrun equal 3*${nthermo} # length of equilibrated run
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variable temp equal 2000.0 # temperature of initial sample
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variable timestep equal 0.001 # timestep
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variable mass1 equal 28.06 # mass
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variable adiabatic equal 0 # adiabatic (1) or isothermal (2)
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variable tdamp equal 0.01 # time constant for thermostat
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variable seed equal 123457 # seed for thermostat
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# generate the box and atom positions using a diamond lattice
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variable a equal 5.431
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boundary p p p
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lattice diamond $a
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region box prism 0 3.0 0 3.0 0 3.0 0.0 0.0 0.0
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create_box 1 box
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create_atoms 1 box
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mass 1 ${mass1}
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velocity all create ${temp} 87287
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