# Python script (License CC BY 4.0)

# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer

# The DOI will be added upon publication

# Find more on GitHub: https://github.com/lammpstutorials

boundary p p f

units real

atom_style full

bond_style harmonic

angle_style harmonic

pair_style lj/cut/tip4p/long O H O-H H-O-H 0.1546 12.0

kspace_style pppm/tip4p 1.0e-5

kspace_modify slab 3.0

read_data equilibrate.data

include parameters.inc

include groups.inc

compute Tfluid fluid temp/partial 0 1 1

fix mynvt1 fluid nvt temp 300 300 100

fix_modify mynvt1 temp Tfluid

compute Twall wall temp/partial 0 1 1

fix mynvt2 wall nvt temp 300 300 100

fix_modify mynvt2 temp Twall

fix myshk H2O shake 1.0e-5 200 0 b O-H a H-O-H

fix myrct all recenter NULL NULL 0

timestep 1.0

fix mysf1 walltop setforce 0 NULL NULL

fix mysf2 wallbot setforce 0 NULL NULL

velocity wallbot set -2e-4 NULL NULL

velocity walltop set 2e-4 NULL NULL

dump mydmp all image 250 myimage-*.ppm type type &

shiny 0.1 box no 0.01 view 90 0 zoom 1.8

dump_modify mydmp backcolor white &

acolor O red adiam O 2 &

acolor H white adiam H 1 &

acolor Na+ blue adiam Na+ 2.5 &

acolor Cl- cyan adiam Cl- 3 &

acolor WALL gray adiam WALL 3

thermo 250

thermo_modify temp Tfluid

thermo_style custom step temp etotal f_mysf1[1] f_mysf2[1]

compute cc1 H2O chunk/atom bin/1d z 0.0 0.25

compute cc2 wall chunk/atom bin/1d z 0.0 0.25

compute cc3 ions chunk/atom bin/1d z 0.0 0.25

fix myac1 H2O ave/chunk 10 15000 200000 &

cc1 density/mass vx file shearing-water.dat

fix myac2 wall ave/chunk 10 15000 200000 &

cc2 density/mass vx file shearing-wall.dat

fix myac3 ions ave/chunk 10 15000 200000 &

cc3 density/mass vx file shearing-ions.dat

run 200000