[lammps-users] Thermal conductivity computation

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

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


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


— On Mon, 1/12/09, Steve Plimpton [email protected] wrote:



> From: Steve Plimpton [email protected]
> Subject: Re: [lammps-users] Thermal conductivity computation
> To: [email protected]…16…
> Cc: [email protected]
> Date: Monday, January 12, 2009, 7:56 AM
>
> <br>> I don't have an example,but aside from the fix itself the<br>> only command you need (to monitor the KE flow) are<br>> those listed on the fix thermal/cond doc page, with<br>> fix ave/spatial. You could add all that to bench/in.lj<br>> and it should work.<br>> <br>> Steve<br>> <br>> On Sun, Jan 11, 2009 at 9:08 PM, Sreekant Narumanchi<br>> <[email protected]> wrote:<br>> > I am a new LAMMPS user and am working through some of the examples.<br>> > It would be very helpful if someone could send me a simple input script<br>> file<br>> > illustrating the use of the fix thermal/conductivity command to compute<br>> the<br>> > thermal conductivity in a material (any material and any potential).<br>> ><br>> > Thanks,<br>> > Sreekant<br>> ><br>> > --- On Tue, 12/30/08, Sreekant Narumanchi<br>> <[email protected]><br>> > wrote:<br>> ><br>> > From: Sreekant Narumanchi <[email protected]><br>> > Subject: Thermal conductivity in solids<br>> > To: [email protected]<br>> > Date: Tuesday, December 30, 2008, 7:24 AM<br>> ><br>> > I am a new user of LAMMPS and molecular dynamics codes in general. My<br>> > interest is in thermal transport. To get started, I was planning to use<br>> > LAMMPS to compute thermal conductivity in a solid (e.g. silicon). I was<br>> > wondering if anyone has used LAMMPS for thermal conductivity computations<br>> > and had suggestions on ways to proceed.<br>> ><br>> > Thanks,<br>> > Sreekant Narumanchi<br>> ><br>> ><br>> ><br>> ------------------------------------------------------------------------------<br>> > Check out the new SourceForge.net Marketplace.<br>> > It is the best place to buy or sell services for<br>> > just about anything Open Source.<br>> > http://p.sf.net/sfu/Xq1LFB<br>> > _______________________________________________<br>> > lammps-users mailing list<br>> > [email protected]<br>> > https://lists.sourceforge.net/lists/listinfo/lammps-users<br>> ><br>> ><br>> <br>>

|

in.lj (691 Bytes)

log.lammps (1.22 KB)

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