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Added reax/c array allocation keywords

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8518 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2012-07-31 23:08:39 +00:00
parent 6f67e5cf3e
commit 4ec21d8ca8
7 changed files with 93 additions and 25 deletions
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12
src/USER-REAXC/reaxc_forces.cpp
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@ -194,6 +194,8 @@ void Validate_Lists( reax_system *system, storage *workspace, reax_list **lists,
reallocate_data *realloc;
realloc = &(workspace->realloc);
double saferzone = system->saferzone;
/* bond list */
if( N > 0 ) {
bonds = *lists + BONDS;
@ -226,7 +228,7 @@ void Validate_Lists( reax_system *system, storage *workspace, reax_list **lists,
Hindex = system->my_atoms[i].Hindex;
if( Hindex > -1 ) {
system->my_atoms[i].num_hbonds =
(int)(MAX( Num_Entries(Hindex, hbonds)*SAFER_ZONE, MIN_HBONDS ));
(int)(MAX( Num_Entries(Hindex, hbonds)*saferzone, MIN_HBONDS ));
//if( Num_Entries(i, hbonds) >=
//(Start_Index(i+1,hbonds)-Start_Index(i,hbonds))*0.90/*DANGER_ZONE*/){
@ -721,6 +723,10 @@ void Estimate_Storages( reax_system *system, control_params *control,
far_neighbor_data *nbr_pj;
reax_atom *atom_i, *atom_j;
int mincap = system->mincap;
double safezone = system->safezone;
double saferzone = system->saferzone;
far_nbrs = *lists + FAR_NBRS;
*Htop = 0;
memset( hb_top, 0, sizeof(int) * system->local_cap );
@ -806,9 +812,9 @@ void Estimate_Storages( reax_system *system, control_params *control,
}
}
*Htop = (int)(MAX( *Htop * SAFE_ZONE, MIN_CAP * MIN_HENTRIES ));
*Htop = (int)(MAX( *Htop * safezone, mincap * MIN_HENTRIES ));
for( i = 0; i < system->n; ++i )
hb_top[i] = (int)(MAX( hb_top[i] * SAFER_ZONE, MIN_HBONDS ));
hb_top[i] = (int)(MAX( hb_top[i] * saferzone, MIN_HBONDS ));
for( i = 0; i < system->N; ++i ) {
*num_3body += SQR(bond_top[i]);