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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12950 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-01-19 22:14:11 +00:00
parent 3eab216a55
commit 1eb5be1591
23 changed files with 124 additions and 163 deletions
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12
src/KSPACE/pppm.cpp
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@ -257,7 +257,7 @@ void PPPM::init()
scale = 1.0;
qqrd2e = force->qqrd2e;
qsum_qsq(0);
qsum_qsq();
natoms_original = atom->natoms;
// set accuracy (force units) from accuracy_relative or accuracy_absolute
@ -666,13 +666,11 @@ void PPPM::compute(int eflag, int vflag)
if (evflag_atom) fieldforce_peratom();
// update qsum and qsqsum, if needed
// update qsum and qsqsum, if atom count has changed and energy needed
if (eflag_global || eflag_atom) {
if (qsum_update_flag || (atom->natoms != natoms_original)) {
qsum_qsq(0);
natoms_original = atom->natoms;
}
if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
qsum_qsq();
natoms_original = atom->natoms;
}
// sum global energy across procs and add in volume-dependent term