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

From: Daipayan Sarkar <sdaipayan@...24...>
Date: Sat, 5 Aug 2017 05:12:11 -0500

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?


Attachment: fig_cmp_heat-ehex.png
Description: PNG image