Problem in npt ensemble

[aish k]

Hello all 

       , I am new to lammps and I am trying to calculate the coefficient of thermal expansion with npt ensembles but I am not getting constant average values of pressure . I have attached the script for the same . kindly suggest to me where i am getting wrong with npt ensemble.

Thanks ,

Aishwarya

[Christopher Pashartis]

Aishwarya,

Can you attach a plot of what you are referring to? I'm assuming you are referring to the average values of pressure not being constant per timestep.

Thanks,

Christopher Pashartis

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[aish k]

Thank you for the response sir. yes sir i am  referring to the average values of pressure not being constant per timestep.  I am trying to calculate the coefficient of thermal expansion sir. herewith i have attached scripts and output screenshot  for two different temperatures(300k,70k) .  I have used npt ensembles to fix temperature and pressure but  I am not able to maintain my temperature and pressure at desired values(300k 0 pressure and 70k and 0 pressure). kindly suggest to me whether whatever outputs i have shared with you are properly equilibrated and  correct if not where do i go wrong. 

with Thanks,

K.Aishwarya

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