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Added elastic constant example at finite temperature 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14105 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2015-10-05 21:02:38 +00:00
parent 233eaea97d
commit da1e4e4f25
3 changed files with 24 additions and 12 deletions
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8
examples/ELASTIC_T/in.elastic
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@ -52,8 +52,16 @@ include init.mod
# Compute initial state # Compute initial state
variable thermostat equal 1
include potential.mod include potential.mod
run ${nequil} run ${nequil}
if "${adiabatic} == 1" &
then "variable thermostat equal 0" &
else "variable thermostat equal 1"
print ${thermostat}
include potential.mod include potential.mod
run ${nrun} run ${nrun}

25
examples/ELASTIC_T/init.mod
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@ -12,17 +12,18 @@ variable cfac equal 1.0e-4
variable cunits string GPa variable cunits string GPa
# Define MD parameters # Define MD parameters
variable nevery equal 10 variable nevery equal 10 # sampling interval
variable nrepeat equal 10 variable nrepeat equal 10 # number of samples
variable nfreq equal ${nevery}*${nrepeat} variable nfreq equal ${nevery}*${nrepeat} # length of one average
variable nthermo equal ${nfreq} variable nthermo equal ${nfreq} # interval for thermo output
variable nequil equal 10*${nthermo} variable nequil equal 10*${nthermo} # length of equilibration run
variable nrun equal 3*${nthermo} variable nrun equal 3*${nthermo} # length of equilibrated run
variable temp equal 2000.0 variable temp equal 2000.0 # temperature of initial sample
variable timestep equal 0.001 variable timestep equal 0.001 # timestep
variable mass1 equal 28.06 variable mass1 equal 28.06 # mass
variable tdamp equal 0.01 variable adiabatic equal 0 # adiabatic (1) or isothermal (2)
variable seed equal 123457 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 # generate the box and atom positions using a diamond lattice
variable a equal 5.431 variable a equal 5.431
@ -34,4 +35,6 @@ region box prism 0 3.0 0 3.0 0 3.0 0.0 0.0 0.0
create_box 1 box create_box 1 box
create_atoms 1 box create_atoms 1 box
mass 1 ${mass1} mass 1 ${mass1}
velocity all create ${temp} 87287

3
examples/ELASTIC_T/potential.mod
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@ -22,6 +22,7 @@ thermo_modify norm no
timestep ${timestep} timestep ${timestep}
fix 4 all nve fix 4 all nve
fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed} if "${thermostat} == 1" then &
"fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}"