Guys I have a modified pair_airebo.cpp and pair_airebo.h which I have put in the src folder.
However, all of these are also in the src folder:
(A)
Pair_airebo_omp.cpp
Pair_airebo_omp.h
(B)
Pair_rebo.h
Pair_rebo.cpp………………………….prob no need to have deleted this –it’s a separate potential
©
Pair_rebo_omp.cpp……………………….had to delete this as this calls on the first guy above
Pair_rebo_omp.h
(D)
Pair_airebo.cpp_orig…………………………no idea what these are but they look like the non-custom potential
Pair_airebo.h_orig
Im not sure what (A), © AND (D) are? So I compiled lammps and got the lmp. But my question is….when this is called:
pair_style airebo 0 0 0
pair_coeff * * CH.airebo C C C
which potential will be used by lammps? Will it be the custom potential or one of the others (A to D)?
I just want to make sure lammps uses the custom version!
Thanks a lot in advance
Daniel
……………………………………………………………………………………………………………
Daniel Mulvihill Government of Ireland Research Fellow,
Department of Mechanical, Aeronautical, and Biomedical Enginering,
University of Limerick
Guys I have a modified pair_airebo.cpp and pair_airebo.h which I have put in
the src folder.
However, all of these are also in the src folder:
(A)
Pair_airebo_omp.cpp
Pair_airebo_omp.h
multi-threaded version of airebo as part of USER-OMP
(B)
Pair_rebo.h
Pair_rebo.cpp………………………….prob no need to have deleted this –it’s a separate
potential
convenience style representing a subset of airebo implemented as a
derived class.
(C)
Pair_rebo_omp.cpp……………………….had to delete this as this calls on the first guy
above
Pair_rebo_omp.h
multi-thread version of rebo pair style.
(D)
Pair_airebo.cpp_orig………………………..no idea what these are but they look like the
non-custom potential
Pair_airebo.h_orig
apparently some backup copy.
Im not sure what (A), (C) AND (D) are? So I compiled lammps and got the
lmp. But my question is….when this is called:
pair_style airebo 0 0 0
pair_coeff * * CH.airebo C C C
which potential will be used by lammps? Will it be the custom potential or
one of the others (A to D)?
I just want to make sure lammps uses the custom version!
that is most easily verified by making a test, e.g. through writing
out a custom string in pair_style constructor.
the way how custom/optional potentials are treated within LAMMPS are
explained in the manual (where else):
http://lammps.sandia.gov/doc/Section_modify.html
Thanks Axel,
I guess if I have only one file with the name pair_airebo.cpp, then when
I call pair_style airebo, it must be using my custom one
Daniel
Thanks Axel,
I guess if I have only one file with the name pair_airebo.cpp, then when
I call pair_style airebo, it must be using my custom one
why guess, when with a single line of code you can eliminate all
remaining doubts?
axel.