hello everyone,
I’m simulating water desalination using slit membrane. I’m facing difficulties in moving water molecules, after production run piston is moving but water molecules in feed regions getting compressed instead of moving. I’m attaching input file here, Please help me to figure it out as I’m new in LAMMPS and no one around me is doing same.
in.water (6.2 KB)
Hi @physics,
Please have a look at the pinned post to learn about the aims and scope of the forum.
You’ll also find guidelines and tips to investigate your use of LAMMPS and help in formatting your query in a helpful manner in order to get meaningful help from the community if any.
At the moment it is nearly impossible to provide useful insights and help as the input file you provide is complex and convoluted, we have no idea about the LAMMPS version you use and the results you actually get. It might be a bug or expected behavior, but it is up to you to investigate and pin down where things seems to go weird.
Please note that while this may be a frustrating situation for you, it in no way entitles you to any accelerated or preferred treatment. The software you use and the topic you are working on are your own choices (perhaps mandated by your adviser or supervisor), but to start a project without having somebody sufficiently competent around to train you in either is not exactly a smart choice and thus not something we encourage. Essentially, you are now trying to solicit the kind of advice you should have gotten locally from external people which are in no way obliged to support you. Getting useful help from a volunteer supported forum like this requires that you do as much of the figuring out of the problem as you can expect from others. At least you can narrow it down to the key parts that cause the issue. The more you try to offload this effort to others, the less likely you are to get assistance.
2 Likes
i got your point but i tried every possible way to figure it out after that I’m posting for help here. i can provide visualization here and I’m using 29 aug 2024 version.final.data (3.1 MB)
move0.01.240000.xyz (705.8 KB)
move0.01.50000.xyz (706.1 KB)
Allow me to doubt about that. The configurations you sent contain void inside your liquid which is very likely to be unphysical. The water being “compressed” as far as I can see seems totally like normal behavior. As far as I can tell there is nothing unexpected from your simulations. Moreover, you are mixing AIREBO (reactive) and lj (non-reactive) models which is unlikely to produce physical results, and impossible to reproduce since as provided since AIREBO requires metal units while you perform your simulation in real units. As is, your input files do not run with the latest version of LAMMPS and throws an error. Did you convert the CH.airebo file to the real set of units? This is not something straightforward to do, and something your didn’t mention.
All and all I think you require direct insights from someone that can have an opinion on your whole workflow and evaluate its adequacy with the output you expect from your simulations.
1 Like