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