Dear all,
In my input script I have used this command:
thermo_style custom step temp vol pe evdwl ebond eangle edihed eimp etotal
by this command I am going to study each energy separately. When I run the simulation, pe and evdwl are equal, ebond, eangle, edihed, eimp are equal to zero which is strange. For pair_style and pair_coeff I have these lines in the input script:
pair_style airebo 2.5 1.0 1.0
pair_coeff * * …/…/potentials/CH.airebo C C
What do you think about this problem? Why pe and evdwl are equal and other energies are zero? Is this because of the pair_style I am using?
Best Regards,
Iman.
Dear all,
In my input script I have used this command:
*thermo_style custom step temp vol pe evdwl ebond eangle edihed eimp
etotal*
by this command I am going to study each energy separately. When I run the
simulation, pe and evdwl are equal, ebond, eangle, edihed, eimp are equal to
zero which is strange. For pair_style and pair_coeff I have these lines in
the input script:
*pair_style airebo 2.5 1.0 1.0
pair_coeff * * ../../potentials/CH.airebo C C*
What do you think about this problem? Why pe and evdwl are equal and other
energies are zero? Is this because of the pair_style I am using?
no, it is because you don't seem to use any explicit
bond, angle, dihedrals, and impropers in your model.
you can only compute and print explicit contributions
to the total energy that are calculated separately.
axel.
Because airebo (and other bond-order potentials in LAMMPS)
are implemented as pair-wise potentials (the bonds are not static),
all energies it computes are tabulated as Vdwl energy. There is
no partitioning of its eng to 2-body, 3-body, 4-body, 6-body, etc.
Steve