#
# 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