lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

24
src/USER-REAXC/reaxc_nonbonded.cpp
View File

@ -262,7 +262,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
reax_list **lists,
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 start_i, end_i, orig_i, orig_j, flag;
real r_ij, base, dif;
@ -277,9 +277,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
natoms = system->n;
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;
for( i = 0; i < natoms; ++i ) {
@ -328,17 +326,15 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
dif = r_ij - base;
//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 +
t->vdW[r].a;
e_vdW = ((t->vdW[r].d*dif + t->vdW[r].c)*dif + t->vdW[r].b)*dif +
t->vdW[r].a;
e_ele = ((t->ele[r].d*dif + t->ele[r].c)*dif + t->ele[r].b)*dif +
t->ele[r].a;
e_ele *= system->my_atoms[i].q * system->my_atoms[j].q;
data->my_en.e_vdW += e_vdW;
data->my_en.e_ele += e_ele;
}
e_ele = ((t->ele[r].d*dif + t->ele[r].c)*dif + t->ele[r].b)*dif +
t->ele[r].a;
e_ele *= system->my_atoms[i].q * system->my_atoms[j].q;
data->my_en.e_vdW += e_vdW;
data->my_en.e_ele += e_ele;
CEvd = ((t->CEvd[r].d*dif + t->CEvd[r].c)*dif + t->CEvd[r].b)*dif +
t->CEvd[r].a;