Author Topic: Problem about ploting temperature profile  (Read 3278 times)

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Offline hydro

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Problem about ploting temperature profile
« on: November 8, 2015, 14:41 »
Hi,
 I build a nanowire and test its thermal conductance, i follow the tutorial Calculating Interfacial Thermal Conductance using Molecular Dynamics , the nanowire i build is about 120 nm(about 9000 atoms), then i open MDAnalyzer plugin, plot the Temperature profile, I get the picture. and then  i build a nanowire about 200nm ( 13000 atoms), and use the same way to calculate,  and then i push the plot button in Temperature profile, I get nothong. So, how can i do to fix this problem?

Offline Julian Schneider

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Re: Problem about ploting temperature profile
« Reply #1 on: November 9, 2015, 12:44 »
Yes, I see it, as well. This is a bug. We'll fix it asap.
Thanks for pointing it out!

Offline hydro

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Re: Problem about ploting temperature profile
« Reply #2 on: November 10, 2015, 07:58 »
Thank you very much!  if  this bug will have been fixed, please tell me.  or can i get the temperature gradient without GUI, just in ATKPython?

Offline Julian Schneider

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Re: Problem about ploting temperature profile
« Reply #3 on: November 10, 2015, 12:58 »
The fix will be included in the ATK-2015.1 version, which will be released soon.
Unfortunately, the bug is in the backengine itself, so there is no easy workaround in ATK.
If it's an urgent matter for you, I can provide a temporary script to calculate the temperature profile for the large cell.