LIGGGHTS® - Developer Forum

Topics related to developing with LIGGGHTS® can be discussed here: discussion about implementation details, C++, MPI and debugging tools

Access contact forces between atoms?

Submitted by Ming on Fri, 03/04/2022 - 01:32

Hi. I have used LIGGGHTS to prepare a cube of compressed particles. I need to extract the local contact information such as contact normal, tangential force direction, to construct a four-rank tangent modulus for the granular system.

I am aware of the compute pair/gran/local command but the issue is that I can not use the variable to store the local information that needs further processing. So now I am trying to write my own compute to achieve this goal.

Error while compiling

Tarun De's picture
Submitted by Tarun De on Tue, 12/21/2021 - 14:42

Hello all,
While compiling the src in LIGGGHTS-Public, I am getting the following error.

/usr/bin/ld: warning: libmpi.so.12, needed by /usr/lib/x86_64-linux-gnu//libvtkParallelMPI-6.2.so, not found (try using -rpath or -rpath-link)
size ../lmp_auto

Can anybody please help me with this issue?
Thanks in advance.

Regards,
Tarun

Accessing the particles_were_in_contact var from outside of surface_model

Submitted by Thorsager on Thu, 12/02/2021 - 14:47

Hi,
In essence I want to create a LIGGGHTS fix for superquadric collision diagnostics. And to do that I would like to access the stored enum that is set in surface_model_superquadric.h which details if particles were in contact last iteration.
This is to avoid doing the intersection check again, as that is both unnecessary to do twice and computationally expensive.

gravity vs addforce vs setforce

Submitted by Kashminder on Tue, 11/16/2021 - 22:45

The issue is that I have ran three different codes keeping everything same but only these 3 commands different in each code

fix gravi all gravity 9.81 vector 0. 0.0 -1.0.
fix p all addforce 0 0 -9.81
fix p all setforce 0 0 -9.81

So, the code with gravity force command acts like the particle comes down very slowly but in their 2 commands i.e. (add-force and setforce) the particles leaves the box quiet early, My question is that in all three cases the particles should act similarly as the force is same in three cases? Is the issue seems to be in fix?

Storing pairwise values

Submitted by joaopfc on Thu, 10/07/2021 - 18:09

Greetings. I've been working on a hybrid (contact and no contact) force model for LIGGGHTS, which has been done by other users here on the forum before. However, I wish to store a pairwise value that is calculated by surfacesClose so that I can later use it on surfacesIntersect when contact occurs. I've tried creating a new variable on the scdata struct and storing it there, but failed to realize that it is reinitialized every timestep hence this method wont work. Is there any other way I can implement this?

Tilt factor in deform

Submitted by jagan1mohan on Mon, 06/14/2021 - 18:17

Hello Team, I'm using fix deform to shear a triclinic periodic cube which is symmetric about origin. Side length of cube in x (say) is -3.5*partDia to 3.5*partDia. Please see attached image t_0.png for initial state, note the coordinate system. I'm using

fix boxDeform all deform 1 xy erate 31 remap v

and everything works fine. In this, we see that the box flips when top corner travels a distance of half the box width as shown in attached image t_t.png in the x-direction.

1. Can we alter this travel distance to a user-defined value, say, quarter of a box length?

tag and mask

Tarun De's picture
Submitted by Tarun De on Sun, 04/18/2021 - 20:18

hello all,
I was going through the internal codes of Liggghts and found that tag and mask variables are set for each particle. can anybody kindly tell me what are those? As far I understood is the tag is the unique id for each particle and the mask is the processor number in which a particular particle's information is stored. kindly correct me if I am wrong.
thanks in advance.

Best,
Tarun

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