Merge pull request #339 from akohlmey/fixes-for-srp-example (c52a2638) · Commits · 郑智淋 / lammps

examples/USER/misc/srp/in.srp

+1 −0

Original line number	Diff line number	Diff line
		@@ -15,6 +15,7 @@ bond_style harmonic
		bond_coeff * 225.0 0.85

		comm_modify vel yes
		comm_modify cutoff 3.6

		# must use pair hybrid, since srp bond particles
		# do not interact with other atoms types

+6 −9

Original line number	Diff line number	Diff line
		@@ -67,7 +67,7 @@ FixSRP::FixSRP(LAMMPS lmp, int narg, char *arg) : Fix(lmp, narg, arg)

		// zero
		for (int i = 0; i < atom->nmax; i++)
		for (int m = 0; m < 3; m++)
		for (int m = 0; m < 2; m++)
		array[i][m] = 0.0;
		}

		@@ -170,7 +170,7 @@ void FixSRP::setup_pre_force(int zz)
		xold[i][2] = x[i][2];
		tagold[i]=tag[i];
		dlist[i] = (type[i] == bptype) ? 1 : 0;
		for (n = 0; n < 3; n++)
		for (n = 0; n < 2; n++)
		array[i][n] = 0.0;
		}

		@@ -264,14 +264,11 @@ void FixSRP::setup_pre_force(int zz)
		if (cutghostmin > comm->cutghost[2])
		cutghostmin = comm->cutghost[2];

		// reset cutghost if needed
		// stop if cutghost is insufficient
		if (cutneighmax_srp > cutghostmin){
		if(comm->me == 0){
		sprintf(str, "Extending ghost comm cutoff. New %f, old %f.", cutneighmax_srp, cutghostmin);
		error->message(FLERR,str);
		}
		// cutghost updated by comm->setup
		comm->cutghostuser = cutneighmax_srp;
		sprintf(str, "Communication cutoff too small for fix srp. "
		"Need %f, current %f.", cutneighmax_srp, cutghostmin);
		error->all(FLERR,str);
		}

		// assign tags for new atoms, update map

+2 −0

Original line number	Diff line number	Diff line
		@@ -714,6 +714,8 @@ void Neighbor::init_pair()
		if (requests[i]->kokkos_host != requests[j]->kokkos_host) continue;

		if (requests[i]->ssa != requests[j]->ssa) continue;
		// newton 2 and newton 0 both are newton off
		if ((requests[i]->newton & 2) != (requests[j]->newton & 2)) continue;

		if (requests[i]->half && requests[j]->pair &&
		!requests[j]->skip && requests[j]->half && !requests[j]->copy)

+4 −3

Original line number	Diff line number	Diff line
		@@ -24,7 +24,8 @@ using namespace LAMMPS_NS;

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

		NPair::NPair(LAMMPS *lmp) : Pointers(lmp)
		NPair::NPair(LAMMPS *lmp)
		: Pointers(lmp), nb(NULL), ns(NULL), bins(NULL), stencil(NULL)
		{
		last_build = -1;
		last_copy_bin_setup = last_copy_bin = last_copy_stencil = -1;
		@@ -130,11 +131,11 @@ void NPair::build_setup()
		copy_bin_setup_info();
		last_copy_bin_setup = update->ntimestep;
		}
		if (nb && last_copy_bin < nb->last_bin_memory) {
		if (nb && ((last_copy_bin < nb->last_bin_memory) \|\| (bins != nb->bins))) {
		copy_bin_info();
		last_copy_bin = update->ntimestep;
		}
		if (ns && last_copy_stencil < ns->last_create) {
		if (ns && ((last_copy_stencil < ns->last_create) \|\| (stencil != ns->stencil))) {
		copy_stencil_info();
		last_copy_stencil = update->ntimestep;
		}