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IMPORTANT NOTE: This example has not been updated since 2013,
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so it is not likely to work anymore out of the box. There have
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been changes to LAMMPS and its library interface that would need
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to be applied. Please see the manual for the documentation of
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the library interface.
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This directory has an application that models grain growth in the
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This directory has an application that models grain growth in the
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presence of strain.
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presence of strain.
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The grain growth is simulated by a Potts model in a kinetic Monte
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The grain growth is simulated by a Potts model in the kinetic Monte
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Carlo code SPPARKS. Clusters of like spins on a lattice represent
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Carlo code SPPARKS -- https://spparks.github.io
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grains. The Hamiltonian for the energy due of a collection of spins
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includes a strain term and is described on this page in the SPPARKS
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documentation:
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http://spparks.sandia.gov/doc/app_potts_strain.html.
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Clusters of like spins on a lattice represent grains. The Hamiltonian
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for the energy due of a collection of spins includes a strain term and
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is described on this page in the SPPARKS documentation:
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The strain is computed by the molecular dynamics code LAMMPS as a
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https://spparks.github.io/doc/app_potts_strain.html
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particle displacement where pairs of atoms across a grain boundary are
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of different types and thus push off from each other due to a
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The strain is computed by the LAMMPS molecular dynamics code --
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Lennard-Jones sigma between particles of different types that is
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https://www.lammps.org -- as a particle displacement where pairs of
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larger than the sigma between particles of the same type (interior to
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atoms across a grain boundary are of different types and thus push off
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grains).
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from each other due to a Lennard-Jones sigma between particles of
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different types that is larger than the sigma between particles of the
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same type (interior to grains).
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lmpspk.cpp main program
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lmpspk.cpp main program
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it links LAMMPS and SPPARKS as libraries
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it links to LAMMPS and SPPARKS as libraries
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in.spparks SPPARKS input script, without the run command
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in.spparks SPPARKS input script, without the run command
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lmppath.h contains path to LAMMPS home directory
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lmppath.h contains path to LAMMPS home directory
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spkpath.h contains path to SPPARKS home directory
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spkpath.h contains path to SPPARKS home directory
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After editing the Makefile, lmppath.h, and spkpath.h to make them
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After editing the Makefile.g++, lmppath.h, and spkpath.h files to make
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suitable for your box, type:
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them suitable for your box, type:
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make -f Makefile.g++
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make -f Makefile.g++
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and you should get the lmpspk executable.
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and you should get a lmpspk executable.
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NOTE: To build and run this coupled application, you must of course,
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NOTE: To build and run this coupled application, you must of course,
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have SPPARKS built on your system. It's WWW site is
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have SPPARKS built on your system. It's WWW site is
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http://www.sandia.gov/~sjplimp/spparks.html. It is an open-source
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http://www.sandia.gov/~sjplimp/spparks.html. It is an open-source
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code, written by two of the LAMMPS authors.
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code.
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You can run lmpspk in serial or parallel as:
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You can run lmpspk in serial or parallel as:
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@ -52,7 +47,7 @@ Ndelta = time to run MC in each iteration
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Sfactor = multiplier on strain effect
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Sfactor = multiplier on strain effect
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in.spparks = SPPARKS input script
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in.spparks = SPPARKS input script
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The log files are for this run:
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The log files included in this directory are for this run:
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% lmpspk 20 10.0 1 in.spparks
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% lmpspk 20 10.0 1 in.spparks
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@ -15,7 +15,7 @@
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#include "lammps_data_write.h"
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#include "lammps_data_write.h"
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#include "many2many.h"
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#include "many2many.h"
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#include "memory.h"
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#include "memory.h"
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#include "error.h"
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#include "errorlib.h"
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#define QUOTE_(x) #x
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#define QUOTE_(x) #x
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#define QUOTE(x) QUOTE_(x)
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#define QUOTE(x) QUOTE_(x)
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@ -3,7 +3,7 @@
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#include <cstring>
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#include <cstring>
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#include "lammps_data_write.h"
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#include "lammps_data_write.h"
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#include "memory.h"
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#include "memory.h"
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#include "error.h"
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#include "errorlib.h"
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#define DELTA 4;
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#define DELTA 4;
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