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Added the rest of Andres changes

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5678 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2011-02-21 17:11:37 +00:00
parent caeb58a5eb
commit 3fcbc35dfa
3 changed files with 5 additions and 7 deletions
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6
src/USER-REAXC/pair_reax_c.cpp
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@ -223,15 +223,12 @@ void PairReaxC::coeff( int nargs, char **args )
// read args that map atom types to elements in potential file
// map[i] = which element the Ith atom type is, -1 if NULL
// NOTE: for now throw an error if NULL is used to disallow use with hybrid
// REAX/C lib will have to be modified to allow this
int itmp;
int nreax_types = system->reax_param.num_atom_types;
for (int i = 3; i < nargs; i++) {
if (strcmp(args[i],"NULL") == 0) {
map[i-2] = -1;
error->all("Cannot currently use pair reax/c with pair hybrid");
continue;
}
@ -242,6 +239,7 @@ void PairReaxC::coeff( int nargs, char **args )
if (itmp < 0 || itmp >= nreax_types)
error->all("Non-existent ReaxFF type");
}
int n = atom->ntypes;
@ -292,7 +290,7 @@ void PairReaxC::init_style( )
cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut);
for(int i = 0; i < LIST_N; ++i )
for( int i = 0; i < LIST_N; ++i )
lists[i].allocated = 0;
if (fix_reax == NULL) {

2
src/USER-REAXC/reaxc_allocate.cpp
View File

@ -512,7 +512,7 @@ int Reallocate_Bonds_List( reax_system *system, reax_list *bonds,
*total_bonds = 0;
*est_3body = 0;
for( i = 0; i < system->N; ++i ){
*est_3body += SQR( Num_Entries( i, bonds ) );
*est_3body += SQR(system->my_atoms[i].num_bonds);
// commented out - already updated in validate_lists in forces.c
// system->my_atoms[i].num_bonds = MAX( Num_Entries(i,bonds)*2, MIN_BONDS );
*total_bonds += system->my_atoms[i].num_bonds;

4
src/USER-REAXC/reaxc_nonbonded.cpp
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@ -388,7 +388,7 @@ void LR_vdW_Coulomb( reax_system *system, storage *workspace,
lr->e_vdW = Tap * twbp->D * (exp1 - 2.0 * exp2);
lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) -
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2);
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij;
}
if(system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3)
@ -397,7 +397,7 @@ void LR_vdW_Coulomb( reax_system *system, storage *workspace,
lr->e_vdW += Tap * e_core;
de_core = -(twbp->acore/twbp->rcore) * e_core;
lr->CEvd += dTap * e_core + Tap * de_core;
lr->CEvd += dTap * e_core + Tap * de_core / r_ij;
}