[lammps-users] Re: Thermal conductivity computation

You want
variable temp atom c_ke[]/1.5
not
variable temp atom c_ke/1.5

Read the variable doc page. You also have fix nve commented out.
Your atoms will not move.

Steve

Steve,
I was trying to run a thermal conductivity example by modifying

bench/in.lj

(attached file).
I get an error message as shown in the attached file. Please advise as to
what I maybe doing incorrectly.
I was also not sure if I need a thermo_style command in the input file.
I am trying to extract a thermal conductivity number from the simulation.
I will also go through the Muller-Plathe paper.

Thanks,
Sreekant

From: Steve Plimpton <[email protected]>
Subject: Re: [lammps-users] Thermal conductivity computation
To: [email protected]
Cc: [email protected]
Date: Monday, January 12, 2009, 7:56 AM

I don't have an example,but aside from the fix itself the
only command you need (to monitor the KE flow) are
those listed on the fix thermal/cond doc page, with
fix ave/spatial. You could add all that to bench/in.lj
and it should work.

Steve

I am a new LAMMPS user and am working through some of the examples.
It would be very helpful if someone could send me a simple input

script

file

illustrating the use of the fix thermal/conductivity command to

compute

the

thermal conductivity in a material (any material and any potential).

Thanks,
Sreekant

From: Sreekant Narumanchi <[email protected]>
Subject: Thermal conductivity in solids
To: [email protected]
Date: Tuesday, December 30, 2008, 7:24 AM

I am a new user of LAMMPS and molecular dynamics codes in general. My
interest is in thermal transport. To get started, I was planning to

use

LAMMPS to compute thermal conductivity in a solid (e.g. silicon). I

was

wondering if anyone has used LAMMPS for thermal conductivity

computations

in.lj (716 Bytes)

log.lammps (9.04 KB)

tmp.profile (5.13 KB)