LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] How can I get the plot of thermal conductivity from J0Jt.dat file?
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] How can I get the plot of thermal conductivity from J0Jt.dat file?


From: Arthur France-Lanord <arthur.flanord@...24...>
Date: Wed, 9 Aug 2017 17:56:15 -0400

Replies below: 

> On Aug 9, 2017, at 11:53 AM, 소순성 <soonsung2001@...33....3826...> wrote:
> 
> First of all, thank you and Thank you for your kindness!!
> It would be very helpful to me!
> 
> Sorry, but I want to ask  two more question!
> 
> 1.
> 
> Then, I would like to know if there is command in LAMMPS which performs to plot J0Jt .dat file in terms of  the evolution of a time-integral with increasing values of time t ,
> or if I have to plot by using another tools like Gnuplot, Origin, etc..??

I may be wrong, but I don’t think that lammps can generate images of plots. 


> 
> 2.
> If I have to use multiple  fix ave/correlate command, does it take more time to finish the calculation?

It *will* be more compute intensive - but the additional overhead could be negligible. Just run some tests. 

Arthur

> 
> How can I solve this problem?
> Sorry, and Thank you your interest!!
> Thank you!
> 
> 
> 
> 
> --------- 원본 메일 ---------보낸사람 : Arthur France-Lanord <arthur.flanord@...24...>
> 받는사람 : Steve Plimpton <sjplimp@...24...>
> 참조 : "소순성" <soonsung2001@...7052.....>, LAMMPS <lammps-users@lists.sourceforge.net>
> 받은날짜 : 2017년 Aug 9일(Wed) 23:35:06
> 제목 : Re: [lammps-users] How can I get the plot of thermal conductivity from J0Jt.dat file?
> No, that is simply a plot of kappa as a function of the correlation time, ie. the evolution of a time-integral with increasing values of t. 
> 
> Just perform step-wise numerical integration of the data contained in the J0Jt.dat file, multiply that by the appropriate scaling factor from the Green-Kubo formula, and you’re all set. 
> 
> Arthur
> On Aug 9, 2017, at 10:20 AM, Steve Plimpton <sjplimp@...24...> wrote:
> I think that means you need multiple fix ave/correlate commands,
> each with different params (correlation time) to produce different
> stats, i.e. different Kappa values.
> 
> Steve
> 
> On Wed, Aug 9, 2017 at 1:57 AM, "소순성" <soonsung2001@...3826...> wrote:
> Hello. all users.! Always thank you for your kindness!
> I'm calculating the thermal conductivity of silicon by EMD green-kubo method using fix ave/corr command.
> And here is the question.
> In some papers such as The Journal of Chemical Physics 143, 154703 (2015), or Nano Lett. 2017, 17, 1269−1276,
> they plot the thermal conductivity in terms of correlation time.
> 
> Can I get such plot of thermal conductivity from J0Jt.dat file? (I set the fix _ave/corr command to defalut value.)
> Give me a hand!
> 
> 
> 
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> lammps-users mailing list
> lammps-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
> 
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot_______________________________________________
> lammps-users mailing list
> lammps-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
> 
>