What does LAMMPS does at a single MD step?

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1

Dear all,

I have initialized the system of particles at the sites of a simple cubic lattice (just to avoid initial overlapping of the particles and huge forces). Then I run the LAMMPS for 1000 steps and when I then make a snapshot of particles (attached below) I see that most of them haven’t been moved at all.

Was does actually LAMMPS do at a single MD step?

I thought it updates the positions of all the particles in the system exactly one time, isn’t it?

Thanks!

Anton

Screenshot from 2013-10-18 15:20:44.png

2

Dear all,

I have initialized the system of particles at the sites of a simple cubic
lattice (just to avoid initial overlapping of the particles and huge
forces). Then I run the LAMMPS for 1000 steps and when I then make a
snapshot of particles (attached below) I see that most of them haven't been
moved at all.

Was does actually LAMMPS do at a single MD step?

it does what you tell it to do in your input file.

I thought it updates the positions of all the particles in the system
exactly one time, isn't it?

if you request a velocity verlet integrator, yes.

axel.