I hope this email finds you well. I recently came across an article titled “Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion,” which was published in 2023. The article describes the utilization of an LAMMPS package to conduct an md/kMC calculation through a neighbor atoms list. You can find the article at the following link: article link.
The authors of the article claim that the code supporting their work will be integrated into the main LAMMPS distribution. However, I have been unable to locate any information regarding this integration on the official LAMMPS website.
I would greatly appreciate it if any of the developers could assist me in confirming whether the code has already been incorporated into the main LAMMPS distribution. Alternatively, if it is yet to be included, I would like to know when it is expected to become available for installation.
Furthermore, I attempted to contact the authors directly via email, but unfortunately, they have not responded to my inquiry. Therefore, I am reaching out to the developer community in the hope of obtaining some insights or guidance.
I would like to express my gratitude in advance to anyone who can provide me with any relevant information or clues regarding the availability of the code.
You are likely misinterpreting what the authors of the paper wrote. If somebody writes “make available in LAMMPS” that does not automatically mean, that a feature has been contributed back into the distribution. But rather than there is a way that you can download a modified version of LAMMPS somewhere or download the add-on files with some information about how to integrate them. For example, there are currently over 1500 forks of the LAMMPS repository on GitHub.
Sadly, this is a rather common occurrence and the reasons for it a manifold. The LAMMPS developers are committed to welcome contributions and help as much as they can to integrate changes into the distribution.
Hi! Is there any update with regard to the availability of this custom kMC/MD feature (they call it fix neighbor/swap) in LAMMPS? I tried to use this fix in the LAMMPS 29th August 2024 version, it is still an unrecognized feature.
You are asking in the wrong place. You have to ask the developers of this feature. When people write their own modifications or additions to LAMMPS, there is no requirement to register or report their changes to the LAMMPS developers. We usually get to see them for the first time in case they are submitted as a pull request. However, submission and acceptance of code into LAMMPS requires compliance with certain standards and conditions and not everybody has the time, the interest, or is willing to make the necessary changes to their code.
