reax/c/bonds command

Dear Sirs,

I would like what might be the reason for stopping of a simulation
without any error message after including the reax/c/bonds command in a
reax/c simulation (I used a setting of 'fix 5 all reax/c/bonds 10 10 500
Thank you,

Osvalds Verners

It should not. Please post a minimum script that reproduces the
problem, and I will take a look.


the input files are attached.
Thank you,

Osvalds Verners

control.lmp (1.44 KB)

data.test (108 KB)

ffield (21.2 KB)

in.test (1.21 KB)

Besides increasing MAXBOND as the error message from the fix
suggested, all I did was changing neigh_modify to "check yes" to make
it work.

Also, you might want to use " bond_graph_cutoff 0.5" in your control
file, which gives a better statistics (since Al2O3 has a stronger bond
order). By the way, I had trouble using your control.lmp file, so I
used control.reax_c.rdx in the examples/reax dir.


Dear Sirs,

thanks. The absence of error message might be due to the cluster that I
am using. Could you please specify how/where to change MAXBOND and give
the link for the examples/reax directory?
Thank you,

Osvalds Verners

There should still be an error message in the log file. Anyway,
MAXBOND is #defined in fix_reaxc_bonds.h.