corrected remap call and logic for check if correct solver / tolerance combinations are set (fd56124a) · Commits · 郑智淋 / lammps

src/USER-SCAFACOS/scafacos.cpp

+8 −19

Original line number	Diff line number	Diff line
		@@ -222,25 +222,14 @@ void Scafacos::compute(int eflag, int vflag)
		// pack coords into xpbc and apply PBC
		memcpy(xpbc,&x[0][0],3nlocalsizeof(double));

		// RENE: remove this section (see RENE below)

		//int j = 0;
		for (int i = 0; i < nlocal; i++) {
		if (domain->xperiodic) domain->remap(&xpbc[3*i]);
		if (domain->yperiodic) domain->remap(&xpbc[3*i+1]);
		if (domain->zperiodic) domain->remap(&xpbc[3*i+2]);
		//j += 3;
		}

		// RENE: I think the call to domain->remap needs to be this way
		// b/c the remap() method checks for PBC and does all 3 dims at once

		int j = 0;
		if (domain->xperiodic \|\| domain -> yperiodic \|\| domain -> zperiodic){
		for (int i = 0; i < nlocal; i++) {
		domain->remap(&xpbc[j]);
		j += 3;
		}

		}
		// if simulation box has changed, call fcs_tune()

		if (box_has_changed()) {
		@@ -328,20 +317,20 @@ int Scafacos::modify_param(int narg, char **arg)
		tolerance_type != FCS_TOLERANCE_TYPE_ENERGY &&
		tolerance_type != FCS_TOLERANCE_TYPE_ENERGY_REL
		)
		) &&
		) \|\|
		(
		strcmp(method,"p2nfft") == 0 &&
		(
		tolerance_type != FCS_TOLERANCE_TYPE_FIELD &&
		tolerance_type != FCS_TOLERANCE_TYPE_POTENTIAL
		)
		) &&
		) \|\|
		(
		strcmp(method,"p3m") == 0 &&
		(
		tolerance_type != FCS_TOLERANCE_TYPE_FIELD
		)
		) &&
		) \|\|
		(
		strcmp(method,"ewald") == 0 &&
		(