Merge pull request #740 from stanmoore1/improve_reax (abb2fe5b) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_reaxc_kokkos.cpp

+6 −0

Original line number	Diff line number	Diff line
		@@ -1448,6 +1448,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsFull, const int &
		}
		}

		if (rsq > cut_bosq) continue;

		// bond_list
		const F_FLOAT rij = sqrt(rsq);
		const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
		@@ -1635,6 +1637,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
		}
		}

		if (rsq > cut_bosq) continue;

		// bond_list
		const F_FLOAT rij = sqrt(rsq);
		const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
		@@ -1856,6 +1860,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf_LessAtomics<
		}
		}

		if (rsq > cut_bosq) continue;

		// bond_list
		const F_FLOAT rij = sqrt(rsq);
		const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;

+1 −28

Original line number	Diff line number	Diff line
		@@ -601,44 +601,17 @@ void Compute_ForcesOMP( reax_system system, control_params control,
		MPI_Comm comm = mpi_data->world;

		// Init Forces
		#if defined(LOG_PERFORMANCE)
		double t_start = 0;
		if( system->my_rank == MASTER_NODE )
		t_start = Get_Time( );
		#endif

		Init_Forces_noQEq_OMP( system, control, data, workspace,
		lists, out_control, comm );

		#if defined(LOG_PERFORMANCE)
		//MPI_Barrier( comm );
		if( system->my_rank == MASTER_NODE )
		Update_Timing_Info( &t_start, &(data->timing.init_forces) );
		#endif

		// Bonded Interactions
		Compute_Bonded_ForcesOMP( system, control, data, workspace,
		lists, out_control, mpi_data->world );

		#if defined(LOG_PERFORMANCE)
		if( system->my_rank == MASTER_NODE )
		Update_Timing_Info( &t_start, &(data->timing.bonded) );
		#endif

		// Nonbonded Interactions
		Compute_NonBonded_ForcesOMP( system, control, data, workspace,
		lists, out_control, mpi_data->world );

		#if defined(LOG_PERFORMANCE)
		if( system->my_rank == MASTER_NODE )
		Update_Timing_Info( &t_start, &(data->timing.nonb) );
		#endif

		// Total Force
		Compute_Total_ForceOMP( system, control, data, workspace, lists, mpi_data );

		#if defined(LOG_PERFORMANCE)
		if( system->my_rank == MASTER_NODE )
		Update_Timing_Info( &t_start, &(data->timing.bonded) );
		#endif
		}

+8 −2

Original line number	Diff line number	Diff line
		@@ -697,7 +697,7 @@ int PairReaxC::write_reax_lists()
		int itr_i, itr_j, i, j;
		int num_nbrs;
		int ilist, jlist, numneigh, *firstneigh;
		double d_sqr;
		double d_sqr, cutoff_sqr;
		rvec dvec;
		double dist, *x;
		reax_list *far_nbrs;
		@@ -712,6 +712,7 @@ int PairReaxC::write_reax_lists()
		far_list = far_nbrs->select.far_nbr_list;

		num_nbrs = 0;
		int inum = list->inum;
		dist = (double*) calloc( system->N, sizeof(double) );

		int numall = list->inum + list->gnum;
		@@ -721,12 +722,17 @@ int PairReaxC::write_reax_lists()
		jlist = firstneigh[i];
		Set_Start_Index( i, num_nbrs, far_nbrs );

		if (i < inum)
		cutoff_sqr = control->nonb_cut*control->nonb_cut;
		else
		cutoff_sqr = control->bond_cut*control->bond_cut;

		for( itr_j = 0; itr_j < numneigh[i]; ++itr_j ){
		j = jlist[itr_j];
		j &= NEIGHMASK;
		get_distance( x[j], x[i], &d_sqr, &dvec );

		if( d_sqr <= (control->nonb_cut*control->nonb_cut) ){
		if( d_sqr <= (cutoff_sqr) ){
		dist[j] = sqrt( d_sqr );
		set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec );
		++num_nbrs;