Hello. I have a question now. My System (200 atoms, 2 types of atoms) runs smoothly and quickly under the boundary condition p p p. But once I change the boundary condition to P p f (because I’m going to apply an electric field) , it moves very slowly, and sometimes it doesn’t even do the job. Excuse me, what’s going on. Here is my in file (two versions) .
What do you mean by this?
The application of an external electric field usually negatively impacts the convergence of the charge equilibration.
Hi, I mean when I use the P P P boundary condition, it takes 9 hours to run the whole program, but when I use the P P F boundary condition, it takes a day or two or more. Does that make sense？
It can, but without knowing much about where your two calculations are spending their time, it is very difficult to even hypothesize where the time is going. Changing the boundary condition sounds like a small change, but it can cause profound changes in how much time LAMMPS is spending on different parts of the simulation. So please provide the timing summary, i.e. the log file output from the “Loop time” line to the end for those two calculations and also the beginning of the two log files up until the first thermo output line. And please do so in properly quoted text (i.e. embedded in triple quotes “```”) as explained in the guidelines post. Do NOT post screen shots.