Port changes to Kokkos package (eba1a156) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_neigh_history_kokkos.cpp

+12 −0

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include "neigh_list_kokkos.h"
		#include "pair_kokkos.h"
		#include "comm.h"
		#include "modify.h"

		using namespace LAMMPS_NS;

		@@ -69,6 +70,17 @@ void FixNeighHistoryKokkos<DeviceType>::init()
		{
		if (atomKK->tag_enable == 0)
		error->all(FLERR,"Neighbor history requires atoms have IDs");

		// this fix must come before any fix which migrates atoms in its pre_exchange()
		// b/c this fix's pre_exchange() creates per-atom data structure
		// that data must be current for atom migration to carry it along

		for (int i = 0; i < modify->nfix; i++) {
		if (modify->fix[i] == this) break;
		if (modify->fix[i]->pre_exchange_migrate)
		error->all(FLERR,"Fix neigh_history comes after a fix which "
		"migrates atoms in pre_exchange");
		}
		}

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

+9 −4

Original line number	Diff line number	Diff line
		@@ -60,20 +60,25 @@ PairGranHookeHistoryKokkos<DeviceType>::~PairGranHookeHistoryKokkos()
		template<class DeviceType>
		void PairGranHookeHistoryKokkos<DeviceType>::init_style()
		{
		// if history is stored and first init, create Fix to store history
		// it replaces FixDummy, created in the constructor
		// this is so its order in the fix list is preserved

		if (history && fix_history == NULL) {
		char dnumstr[16];
		sprintf(dnumstr,"%d",3);
		char *fixarg = new char[4];
		fixarg[0] = (char *) "NEIGH_HISTORY";
		fixarg[0] = (char *) "NEIGH_HISTORY_HH";
		fixarg[1] = (char *) "all";
		if (execution_space == Device)
		fixarg[2] = (char *) "NEIGH_HISTORY/KK/DEVICE";
		else
		fixarg[2] = (char *) "NEIGH_HISTORY/KK/HOST";
		fixarg[3] = dnumstr;
		modify->add_fix(4,fixarg,1);
		modify->replace_fix("NEIGH_HISTORY_HH_DUMMY",4,fixarg,1);
		delete [] fixarg;
		fix_history = (FixNeighHistory *) modify->fix[modify->nfix-1];
		int ifix = modify->find_fix("NEIGH_HISTORY_HH");
		fix_history = (FixNeighHistory *) modify->fix[ifix];
		fix_history->pair = this;
		fix_historyKK = (FixNeighHistoryKokkos<DeviceType> *)fix_history;
		}
		@@ -95,7 +100,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::init_style()
		neighbor->requests[irequest]->full = 0;
		neighbor->requests[irequest]->half = 1;
		} else {
		error->all(FLERR,"Cannot use chosen neighbor list style with gran/hooke/history/kk");
		error->all(FLERR,"Must use half neighbor list with gran/hooke/history/kk");
		}
		}