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Re: [lammps-users] How to raise the temperature after box relaxation at 0K?
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Re: [lammps-users] How to raise the temperature after box relaxation at 0K?


From: Stefan Paquay <stefanpaquay@...24...>
Date: Tue, 22 Aug 2017 17:13:14 -0400

You might want to update LAMMPS, more recent versions throw an error if your initial temperature is 0.

On Tue, Aug 22, 2017 at 5:04 PM, Michał Kański <michal.kanski@...2460...> wrote:
Try starting from 1K instead of 0K.

Michal

From: Meral Sharkas via lammps-users
Sent: ‎2017-‎08-‎22 22:59
To: lammps-users@...396...sourceforge.net
Subject: [lammps-users] How to raise the temperature after box relaxation at 0K?

Dear Team,

I wander if you can help me with my question.

I am trying to relax my box at 0K to decrease pressure as much as I can as a start then I want to run my equilibration at 300 K and constant NPT ensemble.

When I ran the "fix/Npt" , I got Nans.

I suppose that the problem was "raising the temperature", so if that is the case, how can I raise the temperature to 300 K for equilibration?


timestep 0.0001
thermo 100
velocity      all create 0 7928459 dist gaussian
fix 1 all box/relax iso 0.0

#minimization

min_style cg
minimize 1e-25 1e-25 5000 100000
run 1000

#Equilibration
fix                     1 all npt temp 0 300.0 100 iso 0.0 0.0 1000
run 100000

Thank you in advance

Regards,


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