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


From: "소순성" <soonsung2001@...3826...>
Date: Thu, 10 Aug 2017 00:53:31 +0900

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..??

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

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@...3826...>, 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!



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