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Re: [lammps-users] I need to add lammps_create_atoms() to Fortran interface
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Re: [lammps-users] I need to add lammps_create_atoms() to Fortran interface

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 10 Aug 2017 11:56:32 -0400

On Wed, Aug 9, 2017 at 2:54 PM, rbasir <rbasir@...3833...> wrote:

Hello LAMMPS users,

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++.




Ramin Basir

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.