[lammps-users] TIP4P and NPT

Dear all,

I am trying to compute the density of water. For a start I have just used a very small box consisting of 703 molecules. Using the NPT, I find that the box size increases dramatically ( nearly 200 times larger in each dimension), then reduces and increases again. The simulation becomes extremely slow. I started off with the correct box size for the density of water at 1 atm pressure, so I would expect to recover approximately this box size.

Is there something wrong with my input ? I am using TIP4P to model the water molecules.


Huck Beng

in.swnt_c (1.04 KB)

data.swnt (215 KB)

What are your initial energies when you start the run?