From 5eae31392e004d1f63de0c229bc6a41d64bdcd24 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 6 Feb 2009 16:48:33 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2556 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/REAX/Install.csh | 30 ++++++++++++++++++++++++++++++ src/REAX/pair_reax.cpp | 38 +++++++++++++++++++++----------------- src/REAX/pair_reax.h | 33 +-------------------------------- 3 files changed, 52 insertions(+), 49 deletions(-) diff --git a/src/REAX/Install.csh b/src/REAX/Install.csh index 71ab2be0b3..3e587f39fb 100644 --- a/src/REAX/Install.csh +++ b/src/REAX/Install.csh @@ -7,6 +7,21 @@ if ($1 == 1) then cp pair_reax.cpp .. cp pair_reax.h .. + cp reax_cbkabo.h .. + cp reax_cbkbo.h .. + cp reax_cbkc.h .. + cp reax_cbkch.h .. + cp reax_cbkd.h .. + cp reax_cbkia.h .. + cp reax_cbklonpar.h .. + cp reax_cbknubon2.h .. + cp reax_cbkpairs.h .. + cp reax_cbkqa.h .. + cp reax_energies.h .. + cp reax_fortran.h .. + cp reax_functions.h .. + cp reax_params.h .. + cp reax_small.h .. else if ($1 == 0) then @@ -16,5 +31,20 @@ else if ($1 == 0) then rm ../pair_reax.cpp rm ../pair_reax.h + rm ../reax_cbkabo.h + rm ../reax_cbkbo.h + rm ../reax_cbkc.h + rm ../reax_cbkch.h + rm ../reax_cbkd.h + rm ../reax_cbkia.h + rm ../reax_cbklonpar.h + rm ../reax_cbknubon2.h + rm ../reax_cbkpairs.h + rm ../reax_cbkqa.h + rm ../reax_energies.h + rm ../reax_fortran.h + rm ../reax_functions.h + rm ../reax_params.h + rm ../reax_small.h endif diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index ecff950d79..dbe44e5aab 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -11,6 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors: Hansohl Cho (MIT, hansohl@mit.edu) + Aidan Thompson (Sandia, athomps@sandia.gov) + Reactive Force Field (ReaxFF) + the LAMMPS implementation of the ReaxFF is based on + Aidan Thompson's GRASP code + (General Reactive Atomistic Simulation Program) + Ardi Van Duin's original ReaxFF code +------------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- Contributing authors: Aidan Thompson (SNL), Hansohl Cho (MIT) ------------------------------------------------------------------------- */ @@ -32,18 +42,17 @@ #include "memory.h" #include "error.h" -#include "../REAX/reax_fortran.h" -#include "../REAX/reax_params.h" -#include "../REAX/reax_cbkc.h" -#include "../REAX/reax_cbkd.h" -#include "../REAX/reax_cbkch.h" -#include "../REAX/reax_cbkabo.h" -#include "../REAX/reax_cbkia.h" -#include "../REAX/reax_cbkpairs.h" -#include "../REAX/reax_energies.h" -#include "../REAX/reax_small.h" -#include "../REAX/reax_functions.h" - +#include "reax_fortran.h" +#include "reax_params.h" +#include "reax_cbkc.h" +#include "reax_cbkd.h" +#include "reax_cbkch.h" +#include "reax_cbkabo.h" +#include "reax_cbkia.h" +#include "reax_cbkpairs.h" +#include "reax_energies.h" +#include "reax_small.h" +#include "reax_functions.h" using namespace LAMMPS_NS; @@ -66,12 +75,10 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp) chpot = 0; - // Set communication size needed by ReaxFF comm_forward = 2; comm_reverse = 1; precision = 1.0e-6; - } /* ---------------------------------------------------------------------- @@ -81,11 +88,9 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp) PairREAX::~PairREAX() { - // memory->sfree(w); if (allocated) { memory->destroy_2d_int_array(setflag); memory->destroy_2d_double_array(cutsq); - } } @@ -93,7 +98,6 @@ PairREAX::~PairREAX() void PairREAX::compute(int eflag, int vflag) { - double evdwl, ecoul; double reax_energy_pieces[13]; diff --git a/src/REAX/pair_reax.h b/src/REAX/pair_reax.h index ae930bbc7d..75e40f3e85 100644 --- a/src/REAX/pair_reax.h +++ b/src/REAX/pair_reax.h @@ -11,17 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- - Reactive Force Field (ReaxFF) class inherited from PAIR_H: - The ReaxFF is implemented in LAMMPS based on Aidan P. Thompson's GRASP - (General Reactive Atomistic Simulation Program) and Ardi Van Duin's - ReaxFF Fortran codes. - Contributing authors: Hansohl Cho (MIT, hansohl@mit.edu) - Aidan P. Thompson (SNL, athompson@sandia.gov) -------------------------------------------------------------------------- */ - - - #ifndef PAIR_REAX_H #define PAIR_REAX_H @@ -44,37 +33,18 @@ class PairREAX : public Pair { void unpack_comm(int, int, double *); int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); - // double memory_usage(); private: double cutmax; // max cutoff for all elements - // Don't need to read potential coefficient files in ReaxFF - - /* - int nelements; // # of unique elements - char **elements; // names of unique elements - double *mass; // mass of each element - - int *map; // mapping from atom types to elements - int *fmap; // Fortran version of map array for MEAM lib - - int maxneigh; - double *scrfcn,*dscrfcn,*fcpair; - - int nmax; - double *rho,*rho0,*rho1,*rho2,*rho3,*frhop; - double *gamma,*dgamma1,*dgamma2,*dgamma3,*arho2b; - double **arho1,**arho2,**arho3,**arho3b,**t_ave; - */ - void allocate(); void read_files(char *, char *); void neigh_f2c(int, int *, int *, int **); void neigh_c2f(int, int *, int *, int **); // For ReaxFF Verlet list + double rcutvsq, rcutbsq; int iprune,ihb; @@ -114,7 +84,6 @@ class PairREAX : public Pair { double[], int[], int[], double[]); double get_cutghost_midpoint() {} // to update cutghost in REAX - }; }