git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-10-07 23:03:23 +00:00
parent 48baa5ba69
commit 166a9c5bc7
15 changed files with 184 additions and 57 deletions
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@ -677,7 +677,7 @@ void PPPM::compute(int eflag, int vflag)
    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
    energy = energy_all;

-    if (atom->natoms != natoms_original) {
+    if (qsum_update_flag || (atom->natoms != natoms_original)) {
      qsum_qsq(0);
      natoms_original = atom->natoms;
    }