git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7782 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2012-02-14 20:14:03 +00:00
parent 860fbe49c1
commit 7a22c79244
18 changed files with 905 additions and 93 deletions
--- a/src/compute_pe.cpp
+++ b/src/compute_pe.cpp
@ -88,6 +88,7 @@ double ComputePE::compute_scalar()
  MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_SUM,world);

  if (kspaceflag && force->kspace) scalar += force->kspace->energy;
+
  if (pairflag && force->pair && force->pair->tail_flag) {
    double volume = domain->xprd * domain->yprd * domain->zprd;
    scalar += force->pair->etail / volume;