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[ESPResSo] Hardware Requirements for Espresso and Other Things

From: Lorenzo Isella
Subject: [ESPResSo] Hardware Requirements for Espresso and Other Things
Date: Mon, 19 May 2008 14:41:21 +0200

Dear All,
Sorry if this should perhaps be split into two different posts. I'll
start from the most urgent question.
My institute would like to invest some money into computer hardware.
In the future, I may want/need to run rather intensive simulations
(using Espresso) which go well beyond what can be achieved by a single
desktop pc.
I am sure that many people on this list run their simulations on a
cluster, so I wonder if there are some specific hardware requirements
I should point out (RAM memory for each node, CPU, pitfalls for
running parallel jobs etc... ) for Espresso.
My second question is just an embryo of an idea: I may try to use
Expresso to simulate the behavior of "sticky" nanoparticles in a
turbulent flow. Of course this is a complicated task and the easiest
way to get something meaningful would be to introduce a "noise" with
certain statistical properties.
Maybe (not sure at all), one way to do so would be to modify e.g.
Langevin thermostat and introduce some ad hoc noise with the desired
properties, to mimic turbulence.
Do you think that this is achievable? Can one introduce his own random
numbers in each node without re-inventing (or learning from scratch
all the wrinkles) of Espresso? I cannot be more precise at this stage,
but I would like first of all to understand whether it is worthwhile
to embark in all this.
Many thanks


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