LIGGGHTS® - User Forum

LIGGGHTS® related topics can be discussed here: discussion about models, installation, feature requests and general discussion

Problem when add package molecule

Submitted by zhou_yu on Thu, 05/11/2017 - 15:26

hello everyone
I met a problem when trying to add package molecule, a similar thread was post last year but with no answers, as below:

i am very new to this software and also very new in the field of particle simulation. I am planing to do the Nanoindentation simulation through LIGGGHTS. Therefore i need to create a bond model, which is only possible through the MOLECULE package.

I have tried to install this package but it is showing some error. I have tried to do it in two steps, as mentioned in LIGGGHTS online document.

atom_style bond/gran

Submitted by zhou_yu on Thu, 05/11/2017 - 14:43

I noticed that atom_style bond/gran cant be recognized. The online documentation says "Note that bond/gran is an experimental code which is may not be available in your release of LIGGGHTS. An example for the sytnax is given below". I am wondering when it will be available to the public version user. Is this new atom_style for membrane boundary?

(Invalid keywords) PXX, PYY, PZZ, PXZ, PYZ, PXY IN THERMO_STYLE

Submitted by lumblab227 on Thu, 05/11/2017 - 04:01

I am quite confused why I cannot put in pxx pyy pzz etc. as the keywords to obtain the internal stress state of the periodic cell? I tried other keywords and finally find the the pxx pyy pzz are not included in the source code (am I right?). I am wondering why it is not included in the source code as it is basic and important key values.

Deleting Regions

Submitted by estefan31 on Wed, 05/10/2017 - 07:16

Is there no way to delete regions? The documentation says that I should be able to delete a region with "region region_name delete" but when I use such a command I get an error saying I used an illegal region command.

I also am aware the documentation says deleting a region is not usually necessary, but in my case I need to delete a region and create a new one by the same name within a loop.

Min/Max of Global Data

Submitted by estefan31 on Tue, 05/09/2017 - 07:34

I'm trying to calculate the minimum height amongst different regions in my simulation. For each region, I use "compute region_height all reduce/region region_name max z" to calculate the highest particle. Now I'm trying to find the minimum of height 1, height 2, height 3, and so on. There doesn't seem to be a way I can simply call minimum(height1,height2,height3). Is there any built-in function or work-around that will allow me to find the minimum amongst different global scalars?

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