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Extended safezone and mincap to fix qeq_reax 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9157 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2012-12-12 22:48:57 +00:00
parent 422ac6a09d
commit 9c75205cb8
2 changed files with 9 additions and 4 deletions
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12
src/USER-REAXC/fix_qeq_reax.cpp
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@ -26,6 +26,7 @@
#include "stdlib.h"
#include "string.h"
#include "fix_qeq_reax.h"
#include "pair_reax_c.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
@ -43,12 +44,10 @@ using namespace LAMMPS_NS;
using namespace FixConst;
#define EV_TO_KCAL_PER_MOL 14.4
#define SAFE_ZONE 1.2
#define DANGER_ZONE 0.95
#define LOOSE_ZONE 0.7
#define SQR(x) ((x)*(x))
#define CUBE(x) ((x)*(x)*(x))
#define MIN_CAP 50
#define MIN_NBRS 100
/* ---------------------------------------------------------------------- */
@ -104,6 +103,9 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
for( int i = 0; i < atom->nmax; i++ )
for (int j = 0; j < nprev; ++j )
s_hist[i][j] = t_hist[i][j] = 0;
reaxc = NULL;
reaxc = (PairReaxC *) force->pair_match("reax/c",1);
}
/* ---------------------------------------------------------------------- */
@ -243,9 +245,11 @@ void FixQEqReax::reallocate_storage()
void FixQEqReax::allocate_matrix()
{
int i,ii;
int mincap = reaxc->system->mincap;
double safezone = reaxc->system->safezone;
n = atom->nlocal;
n_cap = MAX( (int)(n * SAFE_ZONE), MIN_CAP );
n_cap = MAX( (int)(n * safezone), mincap );
// determine the total space for the H matrix
@ -254,7 +258,7 @@ void FixQEqReax::allocate_matrix()
i = list->ilist[ii];
m += list->numneigh[i];
}
m_cap = MAX( (int)(m * SAFE_ZONE), MIN_CAP * MIN_NBRS );
m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS );
H.n = n_cap;
H.m = m_cap;

1
src/USER-REAXC/fix_qeq_reax.h
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@ -61,6 +61,7 @@ class FixQEqReax : public Fix {
int pack_flag;
int nlevels_respa;
class NeighList *list;
class PairReaxC *reaxc;
double swa, swb; // lower/upper Taper cutoff radius
double Tap[8]; // Taper function