LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] error in replica exchange
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] error in replica exchange


From: sanchari bhatt <sanchari789byc@...24...>
Date: Tue, 8 May 2018 09:05:31 +0530

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

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