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[ESPResSo] Verlet Lists

From: Mikheil Azatov
Subject: [ESPResSo] Verlet Lists
Date: Mon, 19 Jul 2010 12:20:22 -0400

Hi Espresso users,

I wanted to ask question about the structure of Verlet pair lists in Espresso.
According to verlet.h for the non-bonded interactions, the integrator uses verlet pair lists which contain all particle pairs with a distance smaller than \ref max_range_non_bonded = \ref max_cut_non_bonded +  \ref integrate::skin. So does a verlet list contain all the particles or just the particles that are involved in the non-bonded interactions?

Also, does Espresso create Verlet list even if there are no non-bonded interactions in the simulation?  (i.e just from setting skin parameter). I would like to have it because not having non-bonded interactions would save some simulation time for me but I still need Espresso to create Verlet list to go over checks that In included in forces.c.

I modified forces.c to go through verlet list and make some checks that are necessary for my simulation. And the performance of the simulation seems to depend strongly on types of particles between which I introduce non-bonded interaction.

Mikheil Azatov
University of Maryland
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