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Removed energy_updte_freq from nonbond calculation 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8364 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2012-06-20 19:43:02 +00:00
parent e7b124f396
commit 7398f3eca3
1 changed files with 10 additions and 14 deletions
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8
src/USER-REAXC/reaxc_nonbonded.cpp
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@ -262,7 +262,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
reax_list **lists, reax_list **lists,
output_controls *out_control ) output_controls *out_control )
{ {
int i, j, pj, r, natoms, steps, update_freq, update_energies; int i, j, pj, r, natoms;
int type_i, type_j, tmin, tmax; int type_i, type_j, tmin, tmax;
int start_i, end_i, orig_i, orig_j, flag; int start_i, end_i, orig_i, orig_j, flag;
real r_ij, base, dif; real r_ij, base, dif;
@ -277,9 +277,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
natoms = system->n; natoms = system->n;
far_nbrs = (*lists) + FAR_NBRS; far_nbrs = (*lists) + FAR_NBRS;
steps = data->step - data->prev_steps;
update_freq = out_control->energy_update_freq;
update_energies = update_freq > 0 && steps % update_freq == 0;
e_ele = e_vdW = 0; e_ele = e_vdW = 0;
for( i = 0; i < natoms; ++i ) { for( i = 0; i < natoms; ++i ) {
@ -328,7 +326,6 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
dif = r_ij - base; dif = r_ij - base;
//fprintf(stderr, "r: %f, i: %d, base: %f, dif: %f\n", r, i, base, dif); //fprintf(stderr, "r: %f, i: %d, base: %f, dif: %f\n", r, i, base, dif);
if( update_energies ) {
e_vdW = ((t->vdW[r].d*dif + t->vdW[r].c)*dif + t->vdW[r].b)*dif + e_vdW = ((t->vdW[r].d*dif + t->vdW[r].c)*dif + t->vdW[r].b)*dif +
t->vdW[r].a; t->vdW[r].a;
@ -338,7 +335,6 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
data->my_en.e_vdW += e_vdW; data->my_en.e_vdW += e_vdW;
data->my_en.e_ele += e_ele; data->my_en.e_ele += e_ele;
}
CEvd = ((t->CEvd[r].d*dif + t->CEvd[r].c)*dif + t->CEvd[r].b)*dif + CEvd = ((t->CEvd[r].d*dif + t->CEvd[r].c)*dif + t->CEvd[r].b)*dif +
t->CEvd[r].a; t->CEvd[r].a;