R: Re: again water benchmark

Ok thanks maybe I didn't find the most clarifying thread I'll have a better
look on the list.

So I'll try to increase system size. I thought the error was somewhere else
since temperature was fluctuating not much whereas I had enormous pressure
fluctuations (5000 atm with a target of 1, that is real life). (I understand
they are not the same quantities but anyway...).... I wonder how big a system
should be to simulate a water ensemble at ambient conditions...

----Messaggio originale----
Da: [email protected]
Data: 09/12/2013 15.58
A: "[email protected]"<[email protected]>, <[email protected]

Ogg: Re: [lammps-users] again water benchmark

The topic of pressure fluctuations has been discussed frequently on this

list. Your system is *very* small, so all comments on small systems apply.

Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

From: "[email protected]" <[email protected]>
Date: Mon, 9 Dec 2013 15:55:42
To: <[email protected]>
Reply-To: "[email protected]" <[email protected]>
Subject: [lammps-users] again water benchmark


I'm going on playing with the water benchmark for which I asked some
clarifications before...

I prepared a 64 water molecule data file system using program "moltemplate"(
system.data ), and used it in the benchmark script given that I modified a


(mywater.in). I attach here the files. As a result emperature equilibrates