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fix typo and port find_M() code to USER-OMP version

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Axel Kohlmeyer
2019-10-14 07:53:24 -04:00
parent 94b80f9ac6
commit be01cfffa3
2 changed files with 17 additions and 12 deletions
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5
src/KSPACE/pppm_tip4p.cpp
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@ -500,10 +500,7 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
// since local atoms are in lambda coordinates, but ghosts are not.
int *sametag = atom->sametag;
double xo[3],xh1[3],xh2[3],xm[0];
double *lo = domain->boxlo_lamda;
double *hi = domain->boxhi_lamda;
double *prd = domain->prd_lamda;
double xo[3],xh1[3],xh2[3],xm[3];
const int nlocal = atom->nlocal;
for (int ii = 0; ii < 3; ++ii) {

24
src/USER-OMP/pppm_tip4p_omp.cpp
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@ -750,11 +750,18 @@ void PPPMTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
// since local atoms are in lambda coordinates, but ghosts are not.
int *sametag = atom->sametag;
double xo[3],xh1[3],xh2[3];
double xo[3],xh1[3],xh2[3],xm[3];
const int nlocal = atom->nlocal;
domain->lamda2x(x[i],xo);
domain->lamda2x(x[iH1],xh1);
domain->lamda2x(x[iH2],xh2);
for (int ii = 0; ii < 3; ++ii) {
xo[ii] = x[i][ii];
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 dely = xo[1] - xh1[1];
@ -763,6 +770,7 @@ void PPPMTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
double rsq;
int closest = iH1;
// no need to run lamda2x here -> ghost atoms
while (sametag[iH1] >= 0) {
iH1 = sametag[iH1];
delx = xo[0] - x[iH1][0];
@ -811,13 +819,13 @@ void PPPMTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
double dely2 = xh2[1] - xo[1];
double delz2 = xh2[2] - xo[2];
xM.x = xo[0] + alpha * 0.5 * (delx1 + delx2);
xM.y = xo[1] + alpha * 0.5 * (dely1 + dely2);
xM.z = xo[2] + alpha * 0.5 * (delz1 + delz2);
xm[0] = xo[0] + alpha * 0.5 * (delx1 + delx2);
xm[1] = xo[1] + alpha * 0.5 * (dely1 + dely2);
xm[2] = xo[2] + alpha * 0.5 * (delz1 + delz2);
// ... and convert M to lamda space for PPPM
domain->x2lamda((double *)&xM,(double *)&xM);
domain->x2lamda(xm,(double *)&xM);
} else {