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