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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13135 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2015-02-19 23:38:45 +00:00
parent 30d3b91ec0
commit 4e8c2824e3
3 changed files with 33 additions and 21 deletions
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18
src/KSPACE/ewald.cpp
View File

@ -354,7 +354,18 @@ void Ewald::compute(int eflag, int vflag)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = evflag_atom = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
// if atom count has changed, update qsum and qsqsum
if (atom->natoms != natoms_original) {
qsum_qsq();
natoms_original = atom->natoms;
}
// return if there are no charges
if (qsqsum == 0.0) return;
// extend size of per-atom arrays if necessary
if (atom->nlocal > nmax) {
@ -431,13 +442,6 @@ void Ewald::compute(int eflag, int vflag)
if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];
}
// update qsum and qsqsum, if atom count has changed and energy needed
if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
qsum_qsq();
natoms_original = atom->natoms;
}
// sum global energy across Kspace vevs and add in volume-dependent term
if (eflag_global) {

18
src/KSPACE/msm.cpp
View File

@ -457,6 +457,17 @@ void MSM::compute(int eflag, int vflag)
}
}
// if atom count has changed, update qsum and qsqsum
if (atom->natoms != natoms_original) {
qsum_qsq();
natoms_original = atom->natoms;
}
// return if there are no charges
if (qsqsum == 0.0) return;
// invoke allocate_peratom() if needed for first time
if (vflag_atom && !peratom_allocate_flag) {
@ -565,13 +576,6 @@ void MSM::compute(int eflag, int vflag)
if (evflag_atom) fieldforce_peratom();
// update qsum and qsqsum, if atom count has changed and energy needed
if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
qsum_qsq();
natoms_original = atom->natoms;
}
// sum global energy across procs and add in self-energy term
const double qscale = qqrd2e * scale;

18
src/KSPACE/pppm.cpp
View File

@ -607,6 +607,17 @@ void PPPM::compute(int eflag, int vflag)
cg_peratom->setup();
}
// if atom count has changed, update qsum and qsqsum
if (atom->natoms != natoms_original) {
qsum_qsq();
natoms_original = atom->natoms;
}
// return if there are no charges
if (qsqsum == 0.0) return;
// convert atoms from box to lamda coords
if (triclinic == 0) boxlo = domain->boxlo;
@ -666,13 +677,6 @@ void PPPM::compute(int eflag, int vflag)
if (evflag_atom) fieldforce_peratom();
// update qsum and qsqsum, if atom count has changed and energy needed
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
const double qscale = qqrd2e * scale;