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Re: [lammps-users] Comparison between fix heat and ehex
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Re: [lammps-users] Comparison between fix heat and ehex


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 17 Aug 2017 07:50:35 -0600

I don't know.  If you read the 2 doc pages for heat and ehex,
the latter is supposed to reduce energy drift.  Not enough
info to say whether that is an issue with your simulations.

I suggest you contact the author of fix ehex to ask his opinion.
Its Peter Wirnsberger, as listed in the doc page for fix ehex.

Steve

On Sat, Aug 5, 2017 at 4:12 AM, Daipayan Sarkar <sdaipayan@...24...> wrote:
Hi LAMMPS Team, 

I ran two separate simulations, heating all atoms of a Au nanoparticle (AuNP) in a gold NP - water system using both fix heat and fix ehex commands. In both simulations, I thermostat the water using a region defined at a fixed distance away from the AuNP. Results show that I am get a difference of 200 K in the temperature distribution in the AuNP (see attached file illustrating the comparison). Both simulations use the EAM potential for gold. 

Please help me understand the following:
(1) Why is there such a big difference in the temperature distribution between the two fix algorithms (heat and ehex)?
(2) How can I benchmark the results and justify the use of a particular kind of fix?

Thanks,
Daipayan

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