jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13275 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2015-03-23 16:38:01 +00:00
parent d744af1de7
commit ccda7e0109
1 changed files with 7 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/MC/fix_atom_swap.cpp
View File

@ -488,6 +488,9 @@ double FixAtomSwap::energy_full()
int eflag = 1;
int vflag = 0;
if (modify->n_pre_neighbor) modify->pre_neighbor();
if (modify->n_pre_force) modify->pre_force(vflag);
if (force->pair) force->pair->compute(eflag,vflag);
if (atom->molecular) {
@ -498,7 +501,10 @@ double FixAtomSwap::energy_full()
}
if (force->kspace) force->kspace->compute(eflag,vflag);
if (modify->n_post_force) modify->post_force(vflag);
if (modify->n_end_of_step) modify->end_of_step();
update->eflag_global = update->ntimestep;
double total_energy = c_pe->compute_scalar();