I’m writing my algorithm in Fortran using lammps as a library and when I increase the number of processes I see lost atoms error and I figured out that is because I’m scattering the coordinates to the atoms which currently have coordinates ( different ones) so when LAMMPS tries to create a new neighbor list some of the atoms should migrate to the correct procs and in this process some of them can be lost. I just downloaded the new version(31 mar 17) and I’m seeing there is a new function ( lammps_create_ atoms() ) in a library.cpp and designed to overcome this problem but the developers did not put it in the Fortran interface. Can anybody help to write a interface for fortran?
I'm writing my algorithm in Fortran using lammps as a library and when I
increase the number of processes I see lost atoms error and I figured out
that is because I'm scattering the coordinates to the atoms which currently
have coordinates ( different ones) so when LAMMPS tries to create a new
neighbor list some of the atoms should migrate to the correct procs and in
this process some of them can be lost. I just downloaded the new
version(31 mar 17) and I'm seeing there is a new function ( lammps_create_
atoms() ) in a library.cpp and designed to overcome this problem but the
developers did not put it in the Fortran interface. Can anybody help to
write a interface for fortran?
the fortran interfaces are contributed code. adding an interface for an
additional function in the library should be straightforward, especially
for the Fortran 2003 style interface. as a fortran programmer you are in a
better position to do this than the LAMMPS developers whose expertise is
primarily in C/C++.