Bond output for Reax and Reax/c

Hello Steve/Ray

The doc page for fix read/c/bonds says that " fix 1 all read/c/bonds 1 1 N bonds.reaxc" will generate the same bond information as “fix 1 all read/bonds N bonds.reax” while using reax/c and reax respectively. The former prints out the bond-info every step (Nevery = 1) which may not be desirable due to huge file sizes. I think it should read “fix 1 all read/c/bonds N 1 N bonds.reaxc” to make it equivalent to its reax counterpart.

Correct me if I’m wrong…

Thanks,
Raghavan

Hi Raghavan,

The "1 1 N" of the fix reax/c/bonds command correspond to "Nevery,
Nrepeat, and Nfreq" arguments, and output is written every Nfreq
steps, not Nevery steps. Please see fix reax/c/bonds or fix ave/time
doc pages for detailed info.

These two commands yield the same output:

fix 1 all reax/bonds N bonds.reax
fix 1 all reax/c/bonds 1 1 N bonds.reaxc

Ray

Ah I see, it’s writing every Nfreq steps in the latest version. I was previously using an older version on my clusters where reax/c was writing bond-info every Nevery steps somehow.

Thanks,
Raghavan