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This commit is contained in:
Steve Plimpton
2023-04-13 12:55:38 -06:00
parent b3c00f3edf
commit 7f35ecffcc
3 changed files with 21 additions and 26 deletions

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IMPORTANT NOTE: This example has not been updated since 2013,
so it is not likely to work anymore out of the box. There have
been changes to LAMMPS and its library interface that would need
to be applied. Please see the manual for the documentation of
the library interface.
This directory has an application that models grain growth in the This directory has an application that models grain growth in the
presence of strain. presence of strain.
The grain growth is simulated by a Potts model in a kinetic Monte The grain growth is simulated by a Potts model in the kinetic Monte
Carlo code SPPARKS. Clusters of like spins on a lattice represent Carlo code SPPARKS -- https://spparks.github.io
grains. The Hamiltonian for the energy due of a collection of spins
includes a strain term and is described on this page in the SPPARKS
documentation:
http://spparks.sandia.gov/doc/app_potts_strain.html. Clusters of like spins on a lattice represent grains. The Hamiltonian
for the energy due of a collection of spins includes a strain term and
is described on this page in the SPPARKS documentation:
The strain is computed by the molecular dynamics code LAMMPS as a https://spparks.github.io/doc/app_potts_strain.html
particle displacement where pairs of atoms across a grain boundary are
of different types and thus push off from each other due to a The strain is computed by the LAMMPS molecular dynamics code --
Lennard-Jones sigma between particles of different types that is https://www.lammps.org -- as a particle displacement where pairs of
larger than the sigma between particles of the same type (interior to atoms across a grain boundary are of different types and thus push off
grains). from each other due to a Lennard-Jones sigma between particles of
different types that is larger than the sigma between particles of the
same type (interior to grains).
lmpspk.cpp main program lmpspk.cpp main program
it links LAMMPS and SPPARKS as libraries it links to LAMMPS and SPPARKS as libraries
in.spparks SPPARKS input script, without the run command in.spparks SPPARKS input script, without the run command
lmppath.h contains path to LAMMPS home directory lmppath.h contains path to LAMMPS home directory
spkpath.h contains path to SPPARKS home directory spkpath.h contains path to SPPARKS home directory
After editing the Makefile, lmppath.h, and spkpath.h to make them After editing the Makefile.g++, lmppath.h, and spkpath.h files to make
suitable for your box, type: them suitable for your box, type:
make -f Makefile.g++ make -f Makefile.g++
and you should get the lmpspk executable. and you should get a lmpspk executable.
NOTE: To build and run this coupled application, you must of course, NOTE: To build and run this coupled application, you must of course,
have SPPARKS built on your system. It's WWW site is have SPPARKS built on your system. It's WWW site is
http://www.sandia.gov/~sjplimp/spparks.html. It is an open-source http://www.sandia.gov/~sjplimp/spparks.html. It is an open-source
code, written by two of the LAMMPS authors. code.
You can run lmpspk in serial or parallel as: You can run lmpspk in serial or parallel as:
@ -52,7 +47,7 @@ Ndelta = time to run MC in each iteration
Sfactor = multiplier on strain effect Sfactor = multiplier on strain effect
in.spparks = SPPARKS input script in.spparks = SPPARKS input script
The log files are for this run: The log files included in this directory are for this run:
% lmpspk 20 10.0 1 in.spparks % lmpspk 20 10.0 1 in.spparks

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#include "lammps_data_write.h" #include "lammps_data_write.h"
#include "many2many.h" #include "many2many.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "errorlib.h"
#define QUOTE_(x) #x #define QUOTE_(x) #x
#define QUOTE(x) QUOTE_(x) #define QUOTE(x) QUOTE_(x)

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@ -3,7 +3,7 @@
#include <cstring> #include <cstring>
#include "lammps_data_write.h" #include "lammps_data_write.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "errorlib.h"
#define DELTA 4; #define DELTA 4;