I’m working on a project titled “Dissolution of NaCl in water”. I have developed a NaCl unit cell using LAMMPS, but I need to generate large crystals (more number of crystals) from the unit cell. Can someone explain me on how to proceed? Thanks in advance! 1 post - 1 participant Read full topic

I’m working on a project titled “Dissolution of NaCl in water”. I have developed a NaCl unit cell using LAMMPS, but I need to generate large crystals (more number of crystals) from the unit cell. Can someone explain me on how to proceed? Thanks in advance! 1 post - 1 participant Read full topic

How to control the temperature of the region which particle move in different region？ I want to build a temperature difference model，must control different region in high temperature and cold temperature. But the the object of the way which control temperature in lammps is group. In my present method I use the dynamic group to reach the aim, howevery the result is bad. So, an…

I want to generate random number every time, but seems following command is only providing me a constant number. variable number equal ceil(random(1,1,10)*10000) print ${number} 2 posts - 2 participants Read full topic

Hi LAMMPS Users, I am very new to LAMMPS trying to run some simple NEMD cases with the code (so sorry if the questions are basic). I am trying to simulate a system in shear flow using the nemd commands shown below. The system consists of multiple particles which can interact with each other. What I observed is that when I visualize the output in VMD, the box deforms in one directi…

Hi everyone! I am trying to generate stress-dependent generalized stacking fault (GSF) energy curves for BCC metals. I have already generated these GSF curves for zero stress conditions using shrink-wrapped boundary condition in the slip plane normal direction (in my simulations the z direction). However, if I want to apply fix deform with a strain rate in the xz direction I get a…

There is a free webinar tomorrow morning that is hosted by NVIDIA and co presented with Materials Design. My colleague Evan Weinberg will be presenting GPU performance for LAMMPS using Kokkos, and VASP will also be covered. For more info see: https://info.nvidia.com/material-science-webinar-reg-page.html. Cheers, Stan THE INNOVATIVE FORCE OF HIGH-PERFORMANCE COMPUTING IN MATERIA…