Dear all,
I was trying to eqilibriate water (initial structure: ice) to water of temperature 298K and pressure 1 atm. I have attached the results ( plots of density and pressure variation with time). I ran the simulation in GPU (single precision ). My input file is here:
=====================================
TIP4P water
=====================================
units real
boundary p p p
echo both
newton on
atom_style full
bond_style harmonic
angle_style harmonic
pair_style lj/cut/tip4p/long 2 1 1 1 0.1250 12.0 8.5
kspace_style pppm/tip4p 1.0e-5
read_data Ice-Ic-40A-box.dat
pair_coeff 1 1 0.0 0.0
pair_coeff 1 2 0.0 0.0
pair_coeff 2 2 0.16275 3.16435
bond_coeff 1 450 0.9572
angle_coeff 1 55 104.52
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
