Add missing sync/modify to fix_shardlow_kokkos (3c8e75ad) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_shardlow_kokkos.cpp

+18 −9

Original line number	Diff line number	Diff line
		@@ -73,11 +73,11 @@ FixShardlowKokkos<DeviceType>::FixShardlowKokkos(LAMMPS lmp, int narg, char *a
		FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0)
		{
		kokkosable = 1;
		// atomKK = (AtomKokkos *) atom;
		// execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
		atomKK = (AtomKokkos *) atom;
		execution_space = ExecutionSpaceFromDevice<DeviceType>::space;

		// datamask_read = X_MASK \| V_MASK \| F_MASK \| MASK_MASK \| Q_MASK \| TYPE_MASK;
		// datamask_modify = Q_MASK \| X_MASK;
		datamask_read = EMPTY_MASK;
		datamask_modify = EMPTY_MASK;

		if (narg != 3) error->all(FLERR,"Illegal fix shardlow command");

		@@ -167,6 +167,7 @@ void FixShardlowKokkos<DeviceType>::init()
		//FIXME either create cutsq and fill it in, or just point to pairDPD's...
		// memory->destroy(cutsq); //FIXME
		// memory->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"FixShardlowKokkos:cutsq");
		k_pairDPDE->k_cutsq.template sync<DeviceType>();
		d_cutsq = k_pairDPDE->k_cutsq.template view<DeviceType>(); //FIXME

		const double boltz2 = 2.0*force->boltz;
		@@ -288,10 +289,6 @@ void FixShardlowKokkos<DeviceType>::ssa_update_dpd(
		rand_type rand_gen = rand_pool.get_state(id);
		#endif

		const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j
		const double boltz_inv = 1.0/force->boltz;
		const double ftm2v = force->ftm2v;
		const double dt = update->dt;
		int ct = count;
		int ii = start_ii;

		@@ -677,20 +674,24 @@ void FixShardlowKokkos<DeviceType>::initial_integrate(int vflag)
		deep_copy(d_hist, h_hist);
		#endif

		//theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j
		boltz_inv = 1.0/force->boltz;
		ftm2v = force->ftm2v;
		dt = update->dt;

		k_params.template sync<DeviceType>();

		// process neighbors in the local AIR
		atomKK->sync(execution_space,X_MASK \| V_MASK \| TYPE_MASK \| RMASS_MASK \| UCOND_MASK \| UMECH_MASK \| DPDTHETA_MASK);
		for (workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) {
		int workItemCt = h_ssa_phaseLen[workPhase];


		if(atom->ntypes > MAX_TYPES_STACKPARAMS)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixShardlowSSAUpdateDPDE<false> >(0,workItemCt),*this);
		else
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixShardlowSSAUpdateDPDE<true> >(0,workItemCt),*this);
		}
		atomKK->modified(execution_space,V_MASK \| UCOND_MASK \| UMECH_MASK);

		//Loop over all 13 outward directions (7 stages)
		for (workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) {
		@@ -698,7 +699,9 @@ void FixShardlowKokkos<DeviceType>::initial_integrate(int vflag)
		int workItemCt = h_ssa_gphaseLen[workPhase];

		// Communicate the updated velocities to all nodes
		atomKK->sync(Host,V_MASK);
		comm->forward_comm_fix(this);
		atomKK->modified(Host,V_MASK);

		if(k_pairDPDE){
		// Zero out the ghosts' uCond & uMech to be used as delta accumulators
		@@ -706,6 +709,7 @@ void FixShardlowKokkos<DeviceType>::initial_integrate(int vflag)
		// memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost);

		// must capture local variables, not class variables
		atomKK->sync(execution_space,UCOND_MASK \| UMECH_MASK);
		auto l_uCond = uCond;
		auto l_uMech = uMech;
		Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType>(nlocal,nlocal+nghost), LAMMPS_LAMBDA (const int i) {
		@@ -713,16 +717,21 @@ void FixShardlowKokkos<DeviceType>::initial_integrate(int vflag)
		l_uMech(i) = 0.0;
		});
		DeviceType::fence();
		atomKK->modified(execution_space,UCOND_MASK \| UMECH_MASK);
		}

		// process neighbors in this AIR
		atomKK->sync(execution_space,X_MASK \| V_MASK \| TYPE_MASK \| RMASS_MASK \| UCOND_MASK \| UMECH_MASK \| DPDTHETA_MASK);
		if(atom->ntypes > MAX_TYPES_STACKPARAMS)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixShardlowSSAUpdateDPDEGhost<false> >(0,workItemCt),*this);
		else
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagFixShardlowSSAUpdateDPDEGhost<true> >(0,workItemCt),*this);
		atomKK->modified(execution_space,V_MASK \| UCOND_MASK \| UMECH_MASK);

		// Communicate the ghost deltas to the atom owners
		atomKK->sync(Host,V_MASK \| UCOND_MASK \| UMECH_MASK);
		comm->reverse_comm_fix(this);
		atomKK->modified(Host,V_MASK \| UCOND_MASK \| UMECH_MASK);

		} //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back

src/KOKKOS/fix_shardlow_kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -83,7 +83,7 @@ class FixShardlowKokkos : public FixShardlow {

		protected:
		int workPhase;
		double boltz_inv,ftm2v,dt;
		double theta_ij_inv,boltz_inv,ftm2v,dt;

		// class PairDPDfdt *pairDPD;
		PairDPDfdtEnergyKokkos<DeviceType> *k_pairDPDE;

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