Non-existent ReaxFF type

Please send your questions to the mailing list, not to me.

You have attached the stand-alone ReaxFF code, not LAMMPS input files.

If you have successfully compiled 14Feb14 version, you should be able to run LAMMPS ReaxFF examples in $LAMMPS_DIR/examples/reax

Ray

Oh! can we convert it to lammps potential input file?

No, the potential file for stand-alone ReaxFF and LAMMPS ReaxFF (reax or reax/c) are the same, but the input files are different. Have a look at the examples.

R

Oh! can we convert it to lammps potential input file?

​huh?

[...]

Prof. Adri van Duin, penn state. I'm electrical engineering undergraduate

and don't have ant idea
about fields, bonds and all.

​sorry, ​but that is a very lame excuse. how can you expect to be able to
do meaningful simulations, when you don't have an idea of the very
fundamental physics of what you are doing?

​this is like wanting to play cricket without knowing any rules.

​axel.​

Dear axel,

I knew it as a wrong excuse, but I couldn’t do anything relating to potentials. Sorry for that excuse. Still I don’t have any idea about using that stand alone reax potential file with lammps.

If you had followed my advice and had a look at the ReaxFF examples in LAMMPS, you would have a better idea.

Once again, the potential files are the same.

R

Thank you Ray.

Dear ray,

when i have gone through the examples in lammps, I got these ideas:

reax/c potential may needs control file and fix fix qeq/reax style.

But the control file in tar file attached is different and has no basic parameters required. So, I kept “pair_style reax/c NULL”

is this the cause for error?

Can I write the control file manually, does it effect the matches the parameters in potential file ?

Dear ray,

when i have gone through the examples in lammps, I got these ideas:

reax/c potential may needs control file and fix fix qeq/reax style.

Not necessarily.

But the control file in tar file attached is different and has no basic parameters required. So, I kept "pair_style reax/c NULL”

This is correct.

is this the cause for error?

No. The error is from your pair_coeff command. You either assigned something not in the force field file, or you used numbers instead of element names.

Can I write the control file manually, does it effect the matches the parameters in potential file ?

No, not for beginners, and yes, it has effects.

R

Dear Ray,
I used numbers as mentioned in manual.

The manual (http://lammps.sandia.gov/doc/pair_reax_c.html) says element names.

R

Thank you Ray,
I’ve solved the problem with pair style.