# DFF generated Lammps input file

units          real
atom_style     full
boundary       p p p

pair_style     lj/cut/coul/long     10.0
pair_modify    mix arithmetic
pair_modify    tail yes
kspace_style   pppm 1.0e-4
dielectric     1.0
special_bonds  amber
bond_style     harmonic
angle_style    harmonic
dihedral_style none
improper_style none

read_data      data.cos.1000SPCE

variable T equal 300
variable P equal 1.0

velocity       all create ${T} 12345 mom yes rot yes dist gaussian

timestep       1.0

# Constraint ##################################
fix com        all momentum 100 linear 1 1 1
fix rigid      all shake 1e-4 20 0 b 1 a 1

# Viscosity  ##################################
variable       A equal 0.05e-5 # angstrom/fs^2

fix            cos all accelerate/cos ${A}
compute        cos all viscosity/cos

variable       density equal density
variable       lz equal lz
variable       vMax equal c_cos[7] # velocity of atoms at z=0
variable       invVis equal v_vMax/${A}/v_density*39.4784/v_lz/v_lz*100 # reciprocal of viscosity 1/Pa/s

fix            npt all npt temp ${T} ${T} 100 iso ${P} ${P} 1000
fix_modify     npt temp cos

thermo_style   custom step cpu temp press pe density v_vMax v_invVis
thermo_modify  temp cos
thermo         100
################################################

dump           1 all custom 10000 dump.lammpstrj id mol type element q xu yu zu
dump_modify    1 sort id element O H

run            2000