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Re: [lammps-users] Lammps & julia
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Re: [lammps-users] Lammps & julia


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 12 Nov 2017 21:06:17 -0500



On Sun, Nov 12, 2017 at 7:56 PM, Gideon Simpson <gideon.simpson@...24...> wrote:
Just wondering if anyone has experimented with lammps and julia (https://julialang.org/).  I’ve been experimenting with it using the PyCall module which allows for access to python modules within julia, but have hit some snags.

​i don't know of anybody. already the number of users of the python interface is small compared to the "regular" LAMMPS users. i don't quite see, why you would want to use yet another programming language to wrap around python. that is just asking for trouble. on top of that the major feature of julia (concurrency) conflicts with LAMMPS internally being non reentrant.

if you want to run multiple instances of LAMMPS concurrently across multiple processors, the preferred approach is to use mpi4py in python.​
you need to keep in mind, that LAMMPS is designed to be an efficient, modular, and parallel MD code, not a lightweight simple MD engine.
in short, it looks like you are trying to turn LAMMPS into something it is not.

axel.

 

-gideon


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.