Species.out in reax/c


I am using reax/c to model Nickel/Water. I expect in the output file “species.out” to see nickel compositions (NixOy or etc.) after a while. But even at the end of simulation (150 ps) I just can see a big cluster of Ni/O/H (H87O170Ni1372). Could you please let me know your idea about it.

I have attached my input file, output file and a snapshot of the result (from VMD) at the end of simulation.

Thank you in advance,

in.Nirun (1.71 KB)

species.out (203 KB)

NiWater_150ps .jpg

First off, please don’t double post your questions, thanks. Please allow some time for volunteers to reply.

In species analysis, a condensed phase (metal, alloy, oxide, etc) will inevitably be considered as one giant “molecule”. This is because the species analysis (fix reax/c/species) code was designed for molecular species and fragments. In condensed phase system all the atoms are connected (or bonded) so it is one big molecule in the eyes of molecular species analysis. If the gas phase molecules (water in your case) are all bonded (adsorbed, absorbed, etc) to the condensed phase, everything will be one big “molecule” as you observed.

Hope this helps.