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[ESPResSo-devel] Verlet lists

From: Josh Berryman
Subject: [ESPResSo-devel] Verlet lists
Date: Thu, 10 Jan 2013 10:30:40 +0100

Hello Devs, happy new year.

Anwar and I are looking at the Espresso code and trying to set up a means to carry out various pairwise particle comparisons efficiently, for purposes of finding reaction coordinates.  So far we have been happily adding functions to statistics_cluster.c with the intention of eventually submitting anything which turns out to be useful back up.

The obvious tool for these pairwise comparisons is a verlet list, and we have been happy enough using one for serial calculations, but the code hooks to build one don't seem to be present at the moment for every type of parallel calculation (DOMDEC, LAYERED, NSQUARE).

We have found, though, that DOMDEC seems to have something already, and that for LAYERED and NSQUARE the functions layered_calc_ia() and nsq_calc_ia() do nearly the same job, so our thinking is that it should be simple enough to add




to the code based on the existing layered_calc_ia() and nsq_calc_ia().

Does anyone have any strong opinions on the merits of doing this, or suggestions of a different tack?

Josh Berryman, Muhammad Anwar

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