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Re: [lammps-users] error in replica exchange
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Re: [lammps-users] error in replica exchange


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 8 May 2018 01:44:27 -0400

On Mon, May 7, 2018 at 11:35 PM, sanchari bhatt
<sanchari789byc@...24...> wrote:
> hello everyone,
>
>  I am using lammps-11Aug17,want to use the command the temper
>
> variable t world 300.0 400.0 500.0
> fix NoseHoverTemperatureFixing ionic nvt temp ${t} ${t} 100.0 tchain 3
> fix MomentumDriftCorrection ionic momentum 100000 linear 1 1 1 rescale
> angular
> velocity ionic create ${t} 12345678 dist uniform
> temper 10000 100 ${t} NoseHoverTemperatureFixing 3847 58728
> # Run the simulation
> run          100000
>
> following the commands i m using,but a/q to my log file the command is not
> working properly

i disagree with your assessment. with 100K difference between replica
the probability of exchange is *much* smaller than for using
differences of 2K.
this means, that you have not understood how REMD works,not that
LAMMPS is wrong. it does follow the physics of your input.

axel.

>
> Step T0 T1 T2
> 4800000 0 1 2
> 4800100 0 1 2
> 4800200 0 1 2
> 4800300 0 1 2
> 4800400 0 1 2
> 4800500 0 1 2
> 4800600 0 1 2
> 4800700 0 1 2
> 4800800 0 1 2
> 4800900 0 1 2
> 4801000 0 1 2
> 4801100 0 1 2
> 4801200 0 1 2
> 4801300 0 1 2
> 4801400 0 1 2
>
> instead of using the temperature 300,400,500 when i m using
>
> variable temperature world 350 352 354 356 358 360 362 364,the exchange
> happens
>
>
> Step T0 T1 T2 T3 T4 T5 T6 T7
> 4800000 0 1 2 3 4 5 6 7
> 4800010 1 0 3 2 5 4 7 6
> 4800020 0 1 2 3 4 5 6 7
> 4800030 0 1 2 4 3 6 5 7
> i dont know why this is happening??plpl help!
>
> thanks in advance
>
>
>



-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.