#
# Runs LAMMPS simulation electrolyte solutions
# echo            screen
variable        dcdfreq index 10000 
variable        thermofreq index 100
variable        rand equal 990416
variable        nlayers equal 100
variable        nsteps index 10000000
variable        temp index 250
variable        deltat equal 20
variable        Thot equal (v_temp+v_deltat)
variable        Tcold equal (v_temp-v_deltat)
variable        dofh  equal 1.5925
variable        dofo  equal 2.8151
variable        seedH equal 35543
variable        seedC equal 3356
variable        unused equal 69420
variable        dz equal 4.0
variable        inputname  index startnemd
variable        outputname string nemd1.TH${Thot}.TC${Tcold}
# variable        outputname index run3-113

# Define simulation conditios
units           real
boundary        p p p
atom_style      full


region box block 0 20 0 20 0  20 units box
create_box 1 box
create_atoms 1 single 0 0 0 
mass 1 1.0

#set up the  at the left end of the box
variable lx equal lx
variable ly equal ly
variable lz equal lz



# Can use ${} in a variable expression, but NOT in others
# May have double quotes surrounding them

# these are constants and don't change
variable  round equal $(v_lz)/2.0
variable  curly equal ${lz}/2.0

# these *do* change
variable  v_under equal v_lz/2.0
variable  thermo_var equal lz/2.0

change_box all z delta 0 2


# this just seems like the wrong way around!!!

#10
print round=$( v_round )
#10
print curly=$(v_curly)
#11
print under=${v_under }
#11
print thermo_var=$(v_thermo_var)

run 1

#10
print round=$( v_round )
#10
print curly=$(v_curly)
#11
print under=$(v_under)
#11
print thermo_var=$(v_thermo_var)

quit