TIP4P Water

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



you don’t say how big your system is. Have you tried
running just on the CPU (in double precision) before
trying the GPU version? Many people on the list have
used LAMMPS for TIP4P water. Maybe someone can
post a script/datafile that is at the correct density.