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fix(lmp): clear DPLR PPPM force cache #5744

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Merged
njzjz merged 1 commit into from
Jul 7, 2026
Merged

fix(lmp): clear DPLR PPPM force cache #5744

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19 changes: 12 additions & 7 deletions source/lmp/pppm_dplr.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -48,6 +48,14 @@ PPPMDPLR::PPPMDPLR(LAMMPS* lmp)

/* ---------------------------------------------------------------------- */

void PPPMDPLR::clear_fele() {
int nlocal = atom->nlocal;
fele.resize(static_cast<size_t>(nlocal) * 3);
fill(fele.begin(), fele.end(), 0.0);
}

/* ---------------------------------------------------------------------- */

void PPPMDPLR::init() {
// DPLR PPPM requires newton on, b/c it computes forces on ghost atoms

Expand All @@ -57,10 +65,8 @@ void PPPMDPLR::init() {

PPPM::init();

int nlocal = atom->nlocal;
// cout << " ninit pppm/dplr ---------------------- " << nlocal << endl;
fele.resize(static_cast<size_t>(nlocal) * 3);
fill(fele.begin(), fele.end(), 0.0);
clear_fele();
}

/* ----------------------------------------------------------------------
Expand Down Expand Up @@ -89,6 +95,7 @@ void PPPMDPLR::compute(int eflag, int vflag) {
// return if there are no charges

if (qsqsum == 0.0) {
clear_fele();
return;
}

Expand Down Expand Up @@ -296,8 +303,7 @@ void PPPMDPLR::fieldforce_ik() {
int nghost = atom->nghost;
int nall = nlocal + nghost;

fele.resize(static_cast<size_t>(nlocal) * 3);
fill(fele.begin(), fele.end(), 0.0);
clear_fele();

for (i = 0; i < nlocal; i++) {
nx = part2grid[i][0];
Expand Down Expand Up @@ -372,8 +378,7 @@ void PPPMDPLR::fieldforce_ad() {
int nghost = atom->nghost;
int nall = nlocal + nghost;

fele.resize(static_cast<size_t>(nlocal) * 3);
fill(fele.begin(), fele.end(), 0.0);
clear_fele();

for (i = 0; i < nlocal; i++) {
nx = part2grid[i][0];
Expand Down
1 change: 1 addition & 0 deletions source/lmp/pppm_dplr.h
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Original file line number Diff line number Diff line change
Expand Up @@ -36,6 +36,7 @@ class PPPMDPLR : public PPPM {
void fieldforce_ad() override;

private:
void clear_fele();
std::vector<double> fele;
};

Expand Down
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