updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues... (8499e72c) · Commits · 郑智淋 / lammps

src/USER-OMP/reaxc_bonds_omp.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -86,7 +86,7 @@ void BondsOMP( reax_system system, control_params control,
		class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);

		pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
		system->pair_ptr->vflag_either, natoms,
		system->pair_ptr->vflag_either, system->N,
		system->pair_ptr->eatom, system->pair_ptr->vatom, thr);

		#if defined(_OPENMP)

+0 −8

Original line number	Diff line number	Diff line
		@@ -102,11 +102,6 @@ void Hydrogen_BondsOMP( reax_system system, control_params control,

		class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);

		pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
		system->pair_ptr->vflag_either,
		natoms, system->pair_ptr->eatom,
		system->pair_ptr->vatom, thr);

		/* loops below discover the Hydrogen bonds between i-j-k triplets.
		here j is H atom and there has to be some bond between i and j.
		Hydrogen bond is between j and k.
		@@ -242,9 +237,6 @@ void Hydrogen_BondsOMP( reax_system system, control_params control,
		{
		data->my_en.e_hb += e_hb_thr;
		}

		pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
		system->pair_ptr->vflag_either, thr);
		}

		#ifdef OMP_TIMING

+0 −9

Original line number	Diff line number	Diff line
		@@ -59,7 +59,6 @@ void Atom_EnergyOMP( reax_system system, control_params control,
		const double p_ovun7 = system->reax_param.gp.l[8];
		const double p_ovun8 = system->reax_param.gp.l[9];

		const int natoms = system->n;
		reax_list bonds = (lists) + BONDS;

		double total_Elp = 0.0;
		@@ -99,10 +98,6 @@ void Atom_EnergyOMP( reax_system system, control_params control,
		pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
		class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);

		pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
		system->pair_ptr->vflag_either, natoms,
		system->pair_ptr->eatom, system->pair_ptr->vatom, thr);

		#if defined(_OPENMP)
		#pragma omp for schedule(guided)
		#endif
		@@ -280,10 +275,6 @@ void Atom_EnergyOMP( reax_system system, control_params control,
		(workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b
		}
		}

		pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
		system->pair_ptr->vflag_either, thr);

		}

		data->my_en.e_lp += total_Elp;

+0 −9

Original line number	Diff line number	Diff line
		@@ -87,10 +87,6 @@ void vdW_Coulomb_Energy_OMP( reax_system system, control_params control,
		pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
		class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);

		pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
		system->pair_ptr->vflag_either,
		natoms, system->pair_ptr->eatom,
		system->pair_ptr->vatom, thr);
		e_core = 0;
		e_vdW = 0;
		e_lg = 0;
		@@ -291,11 +287,6 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system system,control_params contro
		pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
		class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);

		pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
		system->pair_ptr->vflag_either,
		natoms, system->pair_ptr->eatom,
		system->pair_ptr->vatom, thr);

		#if defined(_OPENMP)
		#pragma omp for schedule(guided)
		#endif

+0 −5

Original line number	Diff line number	Diff line
		@@ -124,11 +124,6 @@ void Torsion_AnglesOMP( reax_system system, control_params control,
		pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
		class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);

		pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
		system->pair_ptr->vflag_either,
		system->N, system->pair_ptr->eatom,
		system->pair_ptr->vatom, thr);

		#if defined(_OPENMP)
		#pragma omp for schedule(static)
		#endif