I want to follow-up a bit on the minimization issue. The answer to the problem was
number 3), that is “i’m not using lammps properly”. Specifically, I was using a LJ alone
for the graphite, and that, of course, did not work. AIREBO, on the other hand, works
But i’d like to ask another 3 small questions.
I’m interested on investigating a metallic nanoparticle on top of graphite. The metallic
nanoparticle (atom type 1) is described with an EAM potential; the graphite (C is atom
type 2) is described with AIREBO; the interaction between the nanoparticle and the
graphite is described with a LJ.
I’ve used this set of commands to describe the interactions. Are they correct? (I’m a
bit concerned i did not use the “pair_coeff * * airebo” properly.)
pair_style hybrid airebo 3.0 1 1 lj/cut 8.0 eam
pair_coeff * * airebo /scratch/scratchdirs/m96/eam/potentials/CH.airebo NULL C
pair_coeff 1 1 eam /scratch/scratchdirs/m96/eam/potentials/niu3
pair_coeff 1 2 lj/cut 0.023049 2.852
pair_modify shift yes
Another question is the following: In the pair_style lj/cut, is the cutoff the “(sigma scale factor)”,
as in the pair_style airebo.
And finally, i’m running a minimization with the system mentioned above, with the pair-
interactions described above as well. All is working, but not always. Specifically, I notice
that depending on the number of processors use, the code runs or crashes. I suppose this has
something do to the number of atoms are distributed among nodes.
In particular, i have 7169 atoms. I’m running tests in 4 processors. 8 and 16 processors
do not work. Is there any reason for this?