Dear all LAMMPS user,
I have been trying to simulate water molecules in a box with dimension of 30x30x30 A. I am using packmol to distribute the location of each water molecule then I have used minimize command to update the coordinate of each atom before I run the simulation.
The problem I met are:
- Error with computation of PPPM, it is said that the atom was out of range that lammps cannot compute the PPPM. I have been trying to fix this issue by doing some suggestion from the manual (like changing the neighbor_modify), but this issue still has not fixed. I tried to change the pair_style into lj/cut/tip4p/cut and delete the kspace. It worked but the simulation ended without any comment (capture.jpg).
- Warning of inconsistent image flags, I have no idea about this issue and the error part in my script.
also, I’d like to ask whether there is any other website or book that can be used to undertanding more about lammps.
Here is my input script:
dimension 3
boundary p p p
units real
atom_style full
bond_style harmonic
angle_style harmonic
pair_style lj/cut/tip4p/long 1 2 1 1 0.15 10.0
kspace_style pppm/tip4p 1.0e-5
Data-Water-Only.txt (161 KB)
Input-Water-Box.txt (1.02 KB)