+1 Thanks for explaining everything in detail! I will see if Steve Plimpton might reply.

I wanted to share the data files too, but I am new to stack exchange and have no idea how upload the data file. Can you help me with that?

Can you check how many lines it is?

Around 30,000 each. [Approximately]

On many SE sites like TeX.SE, it is considered fine to include such data in the question if it's "fewer than a few hundred lines". Since you have 30,000, I will create a GitHub repository that you can upload the file to. Other SE sites have resorted to things like this as well.

Sure thanks a lot. To be specific, there are 2 data files. one for each code :)

I created the repository, but while doing so and thinking about how it would work, it I remembered that I already had a repository for this type of thing, since long before this site existed. Please create a folder called Issue018 here: github.com/HPQC-LABS/QCBugs Then upload the data files, and possibly also the input files and output files, then create an "Issue" and perhaps just post a link to this question there, instead of explaining the bug over there.

Sorry, but I was unable to add a folder. There was no option to add a new folder. (Also, I am new to github :( )

What's your GitHub username, I'll help you.

saismaransb

You should have received something

i accepted

Once you click confirm, you'll have permission to add a folder

github.com/HPQC-LABS/QCBugs/new/master

OK, will check, thanks a lot!

Hold on, I already made the folder for you because you don't know how to do it

Can you copy and paste the input file into here:

github.com/HPQC-LABS/QCBugs/edit/master/Issue018/input.txt

Sure! But I also wanted to learn how to create a folder. Anyway thank for taking time for making this easier for me!

Then for all the other files, you can do the same thing, over here: github.com/HPQC-LABS/QCBugs/new/master/Issue018

@SaiSmaranSBPES1201701189PES First learn how to add files, then you can learn how to add folders!

Then you can learn how to add repositories, then you can learn how to add organizations :) Git takes some time to learn, but it's a very powerful asset :)

Oh okay. Surely will put efforts into getting comfortable with Git!

@SaiSmaranSBPES1201701189PES Does editing the input.txt work?

yes sir!

Then you can make output.txt, data1.txt, and data2.txt

When you're done pasting the input file, click "commit"

sure! I got a hold of it now!

Hey, I think its done! Thanks a lot!

Please create the issue here: github.com/HPQC-LABS/QCBugs/issues, and instead of "describing it" you can just put the link to the question you already asked.

@SaiSmaranSBPES1201701189PES Instead of that file you created called problem_statement_website_link

I did it. Did i get it right?

I made some changes, take a look. Also look at the tag that I added on your GitHub issue.

do you have the reaxff file somewhere (SARS.ff)?

then I can try to run the simulation

Thank you @Fabian! Perhaps you need to tag @SaiSmaranSBPES1201701189PES so that he gets pinged.

@SaiSmaranSBPES1201701189PES can you provide the SARS.ff file?

I shall add it in the same folder as all files are. Sorry that i forgot :( @user1271772

Thanks for the edit!

@Fabian added :)

It's running. I posted an answer with the changes. You can use this to get started.

@Fabian is there some summary you could give about what changed in your input file -- basically: why did your version work and not SaiSmaran's version? Pardon me, I don't know anything about LAMMPS! I'm just trying to help Matter Modeling SE become a useful place where people can get answers when they have problems!