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correct pppm/tip4p to give correct forces with tip4p with triclinic cells

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Axel Kohlmeyer
2019-10-13 17:47:09 -04:00
parent 8f431b0fb8
commit 94b80f9ac6
2 changed files with 21 additions and 9 deletions
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28
src/KSPACE/pppm_tip4p.cpp
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@ -500,11 +500,21 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
// since local atoms are in lambda coordinates, but ghosts are not. // since local atoms are in lambda coordinates, but ghosts are not.
int *sametag = atom->sametag; int *sametag = atom->sametag;
double xo[3],xh1[3],xh2[3]; double xo[3],xh1[3],xh2[3],xm[0];
double *lo = domain->boxlo_lamda;
double *hi = domain->boxhi_lamda;
double *prd = domain->prd_lamda;
const int nlocal = atom->nlocal;
domain->lamda2x(x[i],xo); for (int ii = 0; ii < 3; ++ii) {
domain->lamda2x(x[iH1],xh1); xo[ii] = x[i][ii];
domain->lamda2x(x[iH2],xh2); xh1[ii] = x[iH1][ii];
xh2[ii] = x[iH2][ii];
}
if (i < nlocal) domain->lamda2x(x[i],xo);
if (iH1 < nlocal) domain->lamda2x(x[iH1],xh1);
if (iH2 < nlocal) domain->lamda2x(x[iH2],xh2);
double delx = xo[0] - xh1[0]; double delx = xo[0] - xh1[0];
double dely = xo[1] - xh1[1]; double dely = xo[1] - xh1[1];
@ -513,6 +523,8 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
double rsq; double rsq;
int closest = iH1; int closest = iH1;
// no need to run lamda2x() here -> ghost atoms
while (sametag[iH1] >= 0) { while (sametag[iH1] >= 0) {
iH1 = sametag[iH1]; iH1 = sametag[iH1];
delx = xo[0] - x[iH1][0]; delx = xo[0] - x[iH1][0];
@ -561,13 +573,13 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
double dely2 = xh2[1] - xo[1]; double dely2 = xh2[1] - xo[1];
double delz2 = xh2[2] - xo[2]; double delz2 = xh2[2] - xo[2];
xM[0] = xo[0] + alpha * 0.5 * (delx1 + delx2); xm[0] = xo[0] + alpha * 0.5 * (delx1 + delx2);
xM[1] = xo[1] + alpha * 0.5 * (dely1 + dely2); xm[1] = xo[1] + alpha * 0.5 * (dely1 + dely2);
xM[2] = xo[2] + alpha * 0.5 * (delz1 + delz2); xm[2] = xo[2] + alpha * 0.5 * (delz1 + delz2);
// ... and convert M to lamda space for PPPM // ... and convert M to lamda space for PPPM
domain->x2lamda(xM,xM); domain->x2lamda(xm,xM);
} else { } else {

2
src/USER-OMP/pppm_omp.cpp
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@ -48,7 +48,7 @@ using namespace MathSpecial;
PPPMOMP::PPPMOMP(LAMMPS *lmp) : PPPM(lmp), ThrOMP(lmp, THR_KSPACE) PPPMOMP::PPPMOMP(LAMMPS *lmp) : PPPM(lmp), ThrOMP(lmp, THR_KSPACE)
{ {
triclinic_support = 0; triclinic_support = 1;
suffix_flag |= Suffix::OMP; suffix_flag |= Suffix::OMP;
} }