Merge pull request #1 from timattox/new-neighbor (0f3b2544) · Commits · 郑智淋 / lammps

src/USER-DPD/fix_shardlow.cpp

+19 −4

Original line number	Diff line number	Diff line
		@@ -47,6 +47,7 @@
		#include "comm.h"
		#include "neighbor.h"
		#include "neigh_list.h"
		#include "neigh_request.h"
		#include "random_mars.h"
		#include "memory.h"
		#include "domain.h"
		@@ -139,6 +140,23 @@ int FixShardlow::setmask()

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

		void FixShardlow::init()
		{
		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->pair = 0;
		neighbor->requests[irequest]->fix = 1;
		neighbor->requests[irequest]->ssa = 1;
		}

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

		void FixShardlow::init_list(int id, NeighList *ptr)
		{
		list = ptr;
		}

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

		void FixShardlow::pre_exchange()
		{
		memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal);
		@@ -410,7 +428,6 @@ void FixShardlow::initial_integrate(int vflag)
		int nghost = atom->nghost;

		int airnum;
		class NeighList *list; // points to list in pairDPD or pairDPDE
		class RanMars *pRNG;

		// NOTE: this logic is specific to orthogonal boxes, not triclinic
		@@ -431,12 +448,10 @@ void FixShardlow::initial_integrate(int vflag)
		// Allocate memory for v_t0 to hold the initial velocities for the ghosts
		v_t0 = (double ()[3]) memory->smalloc(sizeof(double)3*nghost, "FixShardlow:v_t0");

		// Define pointers to access the neighbor list and RNG
		// Define pointers to access the RNG
		if(pairDPDE){
		list = pairDPDE->list;
		pRNG = pairDPDE->random;
		} else {
		list = pairDPD->list;
		pRNG = pairDPD->random;
		}
		inum = list->inum;

src/USER-DPD/fix_shardlow.h

+4 −0

Original line number	Diff line number	Diff line
		@@ -26,9 +26,13 @@ namespace LAMMPS_NS {

		class FixShardlow : public Fix {
		public:
		class NeighList *list; // The SSA specific neighbor list

		FixShardlow(class LAMMPS , int, char *);
		~FixShardlow();
		int setmask();
		virtual void init();
		virtual void init_list(int, class NeighList *);
		virtual void setup(int);
		virtual void initial_integrate(int);
		void setup_pre_exchange();

src/USER-DPD/pair_dpd_fdt.cpp

+0 −2

Original line number	Diff line number	Diff line
		@@ -320,11 +320,9 @@ void PairDPDfdt::init_style()

		splitFDT_flag = false;
		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->ssa = 0;
		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"shardlow") == 0){
		splitFDT_flag = true;
		neighbor->requests[irequest]->ssa = 1;
		}
		}

src/USER-DPD/pair_dpd_fdt_energy.cpp

+0 −2

Original line number	Diff line number	Diff line
		@@ -408,11 +408,9 @@ void PairDPDfdtEnergy::init_style()

		splitFDT_flag = false;
		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->ssa = 0;
		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"shardlow") == 0){
		splitFDT_flag = true;
		neighbor->requests[irequest]->ssa = 1;
		}

		bool eos_flag = false;

src/neighbor.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -708,6 +708,8 @@ void Neighbor::init_pair()
		for (i = 0; i < nrequest; i++) {
		if (!requests[i]->fix && !requests[i]->compute) continue;
		for (j = 0; j < nrequest; j++) {
		if (requests[i]->ssa != requests[j]->ssa) continue;

		// Kokkos flags must match
		if (requests[i]->kokkos_device != requests[j]->kokkos_device) continue;
		if (requests[i]->kokkos_host != requests[j]->kokkos_host) continue;

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