diff --git a/examples/COUPLE/lammps_spparks/README b/examples/COUPLE/lammps_spparks/README index a8fc2140d6..248ee023ee 100644 --- a/examples/COUPLE/lammps_spparks/README +++ b/examples/COUPLE/lammps_spparks/README @@ -1,44 +1,39 @@ -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 presence of strain. -The grain growth is simulated by a Potts model in a kinetic Monte -Carlo code SPPARKS. 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 grain growth is simulated by a Potts model in the kinetic Monte +Carlo code SPPARKS -- https://spparks.github.io -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 -particle displacement where pairs of atoms across a grain boundary are -of different types and thus push off 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). +https://spparks.github.io/doc/app_potts_strain.html + +The strain is computed by the LAMMPS molecular dynamics code -- +https://www.lammps.org -- as a particle displacement where pairs of +atoms across a grain boundary are of different types and thus push off +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 - it links LAMMPS and SPPARKS as libraries + it links to LAMMPS and SPPARKS as libraries in.spparks SPPARKS input script, without the run command lmppath.h contains path to LAMMPS home directory spkpath.h contains path to SPPARKS home directory -After editing the Makefile, lmppath.h, and spkpath.h to make them -suitable for your box, type: +After editing the Makefile.g++, lmppath.h, and spkpath.h files to make +them suitable for your box, type: 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, have SPPARKS built on your system. It's WWW site is 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: @@ -52,7 +47,7 @@ Ndelta = time to run MC in each iteration Sfactor = multiplier on strain effect 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 diff --git a/examples/COUPLE/lammps_spparks/lmpspk.cpp b/examples/COUPLE/lammps_spparks/lmpspk.cpp index 21095e1b00..887a822819 100644 --- a/examples/COUPLE/lammps_spparks/lmpspk.cpp +++ b/examples/COUPLE/lammps_spparks/lmpspk.cpp @@ -15,7 +15,7 @@ #include "lammps_data_write.h" #include "many2many.h" #include "memory.h" -#include "error.h" +#include "errorlib.h" #define QUOTE_(x) #x #define QUOTE(x) QUOTE_(x) diff --git a/examples/COUPLE/library/lammps_data_write.cpp b/examples/COUPLE/library/lammps_data_write.cpp index 9d1039ff47..274771fa2f 100644 --- a/examples/COUPLE/library/lammps_data_write.cpp +++ b/examples/COUPLE/library/lammps_data_write.cpp @@ -3,7 +3,7 @@ #include #include "lammps_data_write.h" #include "memory.h" -#include "error.h" +#include "errorlib.h" #define DELTA 4;