fix typo and port find_M() code to USER-OMP version (be01cfff) · Commits · 郑智淋 / lammps

src/KSPACE/pppm_tip4p.cpp

+1 −4

Original line number	Diff line number	Diff line
		@@ -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) {

+16 −8

Original line number	Diff line number	Diff line
		@@ -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;

		for (int ii = 0; ii < 3; ++ii) {
		xo[ii] = x[i][ii];
		xh1[ii] = x[iH1][ii];
		xh2[ii] = x[iH2][ii];
		}

		domain->lamda2x(x[i],xo);
		domain->lamda2x(x[iH1],xh1);
		domain->lamda2x(x[iH2],xh2);
		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 {