Installing KSPACE package

Dear all,

I’m striving to install the KSPACE package on Windows, but since I’m an amateur at LAMMPS I couldn’t understand the descriptions inside the LAMMPS documentation. Is there a visual tutorial I can use?

What makes you think you need to install the KSPACE package?
Have you checked whether it is already available in your LAMMPS executable?
How did you obtain your current LAMMPS executable?

You did ask the same question before and I already responded to it (in a similar way).
If you cannot answer very simple questions about what you already did, how do you think that some video will help you understand things better? I think that is very unlikely. Also, what happened to consulting with more experienced colleagues? That is a much more easily accessible (and - if needed - more visual) source of information.

Thanks Dr. Kohlmeyer for your response.

As you also mentioned before, I doubt that ReaxFF is not working properly with my system. So I have to employ EAM+CTI potential, which requires KSPACE package.

I don’t know how to check, but since it cannot perform on multi cores I presume that the package is not available.

Installed it via the installer packages from LAMMPS Windows Installer Repository

I have no idea how these packages work, so I needed more information. I’m not a computer nerd! I’m just a civil engineering student.

Literally nothing, because the group is not professional at LAMMPS-related issues. They are just simple LAMMPS users and don’t have information about this.

Your presumption is incorrect. The LAMMPS documentation explains how to do that. 4.2. Command-line options — LAMMPS documentation
Also there is a specific explanation for your binary at the top of the website: LAMMPS Windows Installer Repository
Also you can (as I had mentioned before) use the “info config” command: info command — LAMMPS documentation
Finally, you could have just empirically test it by trying to use a kspace style like ewald or pppm by running one of the examples that employs it and see if you get an error or whether the example simulation runs.

The website where you get this package explicitly states that all packages except for the listed ones are included.

That is no excuse for not paying attention to the information presented, suggestions made, and studying/searching the documentation. You don’t need to be a computer nerd to figure these things out. Just use the information available to you and use a little common sense.

That makes no sense. They cannot use LAMMPS without knowing which features their LAMMPS executables include. That is a very fundamental thing.

Exactly! I get no errors, but it consumes just a small part of CPU, which I suppose indicates that the simulation is not running on several cores. I used both the OMP and the GPU package. in 4.2. Command-line options — LAMMPS documentation there are no instructions on how to use KSPACE package. Should I use something like this for KSPACE:
lmp -pk KSPACE…

Sorry, but your logic makes no sense at all. You are just making things up but are not following the instructions in the documentation. If you want to use a software tool, you must follow the documentation and cannot just “guess” and “suppose”, and that is specifically true for people that are

There are detailed instructions on how to use accelerator packages and how they operate. If you use the OPENMP package (correctly), the CPU usage will go up. If you use the GPU package (correctly) it will go down (since you are using the GPU and not the CPUs). The LAMMPS output will always tell you which settings it was using. There are also sections in the documentation on how to read and interpret those.

I have a few notes that might help clear things up.

  • You say you want to use multicore computing. Are you using MPI? What is the exact command you use to run your simulation?
  • Kspace styles are meant to be used in the input script, like pair styles. As Axel mentioned, you should read through and run some of the examples to understand them.
  • Kspace styles don’t have anything to do with multicore, just as pair styles don’t. Are you confusing it with the KOKKOS accelerator package?

I am not sure you can say it like this. The following would probably be better:

A package in LAMMPS is just a collection of styles that are optional components. There may be multiple versions of certain styles (like kspace styles or pair styles) in different packages. Those will differ by the suffix (the text after the last forward slash “/”). If this suffix is “omp” the style is a version supporting multi-threading via the OPENMP package, if this suffix is “gpu” the style is a version supporting GPU acceleration via the GPU package. Similar for “intel” and the INTEL package, “kk” and the KOKKOS package.

The “package” command in LAMMPS only applies to accelerated packages and allows to change settings related to a package (like OPENMP, GPU, INTEL, etc.), but it is NOT required to “install” a source code package. That is a step that needs to be done before compiling LAMMPS.

All of this is explained explicitly and in detail in the documentation.