Pure metal using ReaxFF potential

Sorry for inconvenience.

I attatched input script, data file and forcefield file.

I’m using HPC cluster with Linux environment and when I submit the job for running this system, the job status is still running but in real, it doesn’t work.

In brief, it doesn’t work from initial step.

And, I didn’t used the safezone and mincap keywords with pair_style reax/c command.

Woo Cheol

------------ 원본 메일 내용 ------------
보낸 사람 : “Ray Shan”<[email protected]…24…>
받는 사람 : “전우철” <[email protected]…4826…>
참 조 :[email protected][email protected]
메일 제목 : Re: Re: [lammps-users] Pure metal using ReaxFF potential
보낸 날짜 : 2015/09/24 12:26

I cannot run your input script because the force field file is missing.

How many steps did it take for you to see the error? Have you tried the safezone and mincap keywords?


data.alni.txt (15.8 KB)

in.reaxff_alni.txt (4.37 KB)

WaterCaSiAlS.ff.txt (17.2 KB)

It works for me, at least for the first 2000 steps. Please update your lammps version and if the problem still exist, you should talk to your system admin.