Hello all
I am a newbie to lammps.
I want to implement a chemical cell model with lammps.
I used a hybrid of eam and lj as pair_style.
When Cu ions attach to Cu pole plate as eam pair, I think it is a chemical cell reaction and I want to calculate the current using it.
However, when I compile the following code, I get the following error message.
Please help.
ERROR on proc 4: Bond atoms 11778 11780 missing on proc 4 at step 496
Cu_zhou.eam.alloy (691.8 KB)
H2O-SPCFw.mol (4.5 KB)
input (1.5 KB)
PARM.lammps (4.8 KB)
But you are using a “classical” model, so this does not happen. Unless you change your system according to certain conditions.
You are not compiling but are running an input. LAMMPS is not a compiler, but rather an interpreter.
This error has nothing to do with the kind of chemical reaction you are thinking about.
It is a very common error when running a bad model, using bad parameters or bad simulation settings. You can search through the archives and find numerous discussions of how to cope with this error.
When @srtee was last commenting on your project, he called it a very challenging project. That is a very polite way of saying “you must be crazy to even try this and better know what you are doing”. Or put differently “even an experienced researcher will be struggling with this”.
Your posting indicates that you do not have proper suspevision and tutoring. That means, you are doomed to have many errors and not all of them lead to LAMMPS crashing. In many cases you will just have reasonably looking but still somewhat wrong results.
For example, the EAM potential is completely unsuitable for modeling ions. It is for bulk metals.
To be perfectly honest, I am afraid to look at you input, because I suspect it will still have the many problems that your previous input had and it will take me far too much time to make sense of it and then to explain to you step-by-step what is wrong and how you do things right. That is the job of an adviser, not for some casual help which is what can be done in a forum. We can for the most part help with the “mechanics” of running LAMMPS. But you need to also understand the theory behind the models, e.g. statistical mechanics and classical mechanics and some degree of quantum mechanics to understand how chemistry of elements is different from what can be represented with classical models.
I cannot stop you to keep doing what you are doing, but please seriously consider starting with a simpler project and work through some tutorials to get the experience needed to get the basics right before even considering something that is only slightly more complex and better get a lot of experience before tacking a problem that even experts call “challenging”.
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@yeongbin_yoon Don’t overcomplicate things. It is very rare that a simulation will become more correct just because more things are added to it.
Last year I wrote a post suggesting a manageable student project: Collapse of the ice-water structure in NPT ensemble - #10 by srtee have a read. That kind of project is a bit more suitable for someone who has less experience and isn’t able to access any in-depth local mentoring.