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Re: [lammps-users] Accessing number of bonds in python operated LAMMPS or length of internal LAMMPS data array
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Re: [lammps-users] Accessing number of bonds in python operated LAMMPS or length of internal LAMMPS data array


From: Robert Meißner <robert.meissner@...4427...>
Date: Fri, 13 Apr 2018 16:42:06 +0200

Thanks for the prompt reply, Axel!

Assuming I want to extract the topology in a gather_atoms() fashion, in which variable is this info stored? Atom info is in lmp->atom->… but where can I find the bonds? Probably I need furthermore an nlocal counter for the number of bonds, since the number of nlocal does not match the number of local bonds. Maybe you know a function to which I can refer as a blueprint?

Since we're on the subject, how does the command extract_box() command work? I did several approaches but was not able to extract the periodicity or anything using this command.

Furthermore, thanks for the hints when changing the bond topology. I plan to use create_bonds or delete_bonds (or maybe fix bonds/create) directly from a LAMMPS input script to build new topology and avoid the problems you’ve mentioned. The python function should just identify atom IDs and store them in variables for later use. 

Best
R

Am 13.04.2018 um 14:53 schrieb Axel Kohlmeyer <akohlmey@...24...>:

On Fri, Apr 13, 2018 at 7:51 AM, Robert Meißner <robert.meissner@...33....4427...> wrote:
Dear LAMMPS Developers,

since I'm facing the same problem right now, has there been any progress
achieved on this matter? I want to extract the bond topology to
create/delete some distinct bonds by identifying atoms from their bonded
neighbors. If I'm running LAMMPS from python (thus in serial) the following

FWIW, you can also launch the python interpreter in parallel (via
pypar or mpi4py).

code will give me something which works:

---

import numpy as np

bonds = np.array([],dtype=int).reshape(-1,3);

def bond_topology(lmpptr):
 from lammps import lammps
 lmp = lammps(ptr=lmpptr)

 global bonds

 lmp.command("compute bonds all property/local btype batom1 batom2")
 lmp.command("run 0")
 nbonds = lmp.extract_global("nbonds",0)
 b = lmp.extract_compute("bonds",2,2)

 for i in range(nbonds):
   if b[i][0]: bonds = np.vstack([bonds,[b[i][0],b[i][1],b[i][2]]])
 lmp.command("uncompute bonds")

this just works by accident and not by construction. it looks to me,
the straightforward way to address this would be to add a scalar
context to compute bond/local (and other local computes) which then
allows to obtain the desired (and currently inaccessible) information
of the local array lengths.

steve, do you agree? or am i overlooking something?

---

However, when running python from LAMMPS obviously every MPI proc starts his
own python interpreter and has only his local bond topology making this code
fragment pretty useless since I need the full topology. Maybe someone has
already made a routine like lmp.gather_bonds(...) or something similar to
get the topology from python?

what you see (in the source) is what you get. the philosophy is that
library.cpp is deliberately incomplete and that only then functions
are added to library.cpp, when people have a demonstrated need that
cannot be satisfied differently.
yours certainly fits the bill, however, i am not aware of any effort
to make the topology information available.

in general, please be very cautious when making changes to the bond
topology in LAMMPS. it is quite tricky to do so when running in
parallel. for performance reasons, many parts of LAMMPS assume that
the bond topology does not change, so data structures are initialized
at the beginning of a run. so those need to be updated when changes
are made, and in particularly updated consistently across all parallel
ranks. the (rather recently added) ability to access the python
interface from within a run and thus perform modifications, that were
previously only possible outside a run, has opened the door to a lot
of ways to make the internal state of LAMMPS inconsistent. if you are
using the very latest version of LAMMPS, multiple problematic classes
of interface calls are now prohibited.

axel.



Best

Robert



--
Prof Dr.-Ing Robert Horst Meißner

Institute of Polymer and Composites
Denickestr. 15
D-21073 Hamburg
Tel.:  +49 (0)40 42878 2580
E-mail: robert.meissner@...4427...
Homepage: www.tuhh.de/alt/kvweb


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