Merge pull request #1415 from stanmoore1/kk_nh (67f8c836) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_nh_kokkos.cpp

+12 −10

Original line number	Diff line number	Diff line
		@@ -106,8 +106,8 @@ void FixNHKokkos<DeviceType>::setup(int vflag)

		if (t0 == 0.0) {
		atomKK->sync(temperature->execution_space,temperature->datamask_read);
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		t0 = temperature->compute_scalar();
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		if (t0 == 0.0) {
		if (strcmp(update->unit_style,"lj") == 0) t0 = 1.0;
		else t0 = 300.0;
		@@ -119,8 +119,8 @@ void FixNHKokkos<DeviceType>::setup(int vflag)
		if (pstat_flag) compute_press_target();

		atomKK->sync(temperature->execution_space,temperature->datamask_read);
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		t_current = temperature->compute_scalar();
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		tdof = temperature->dof;

		if (pstat_flag) {
		@@ -250,10 +250,11 @@ void FixNHKokkos<DeviceType>::final_integrate()
		// per-atom values are invalid if reneigh/comm occurred
		// since temp->compute() in initial_integrate()

		if (which == BIAS && neighbor->ago == 0)
		if (which == BIAS && neighbor->ago == 0) {
		atomKK->sync(temperature->execution_space,temperature->datamask_read);
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		t_current = temperature->compute_scalar();
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		}

		if (pstat_flag) nh_v_press();

		@@ -261,8 +262,8 @@ void FixNHKokkos<DeviceType>::final_integrate()
		// compute appropriately coupled elements of mvv_current

		atomKK->sync(temperature->execution_space,temperature->datamask_read);
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		t_current = temperature->compute_scalar();
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		tdof = temperature->dof;

		if (pstat_flag) {
		@@ -476,8 +477,6 @@ void FixNHKokkos<DeviceType>::remap()
		template<class DeviceType>
		void FixNHKokkos<DeviceType>::nh_v_press()
		{
		atomKK->sync(execution_space,V_MASK \| MASK_MASK);

		v = atomKK->k_v.view<DeviceType>();
		mask = atomKK->k_mask.view<DeviceType>();
		int nlocal = atomKK->nlocal;
		@@ -493,6 +492,8 @@ void FixNHKokkos<DeviceType>::nh_v_press()
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		}

		atomKK->sync(execution_space,V_MASK \| MASK_MASK);

		copymode = 1;
		if (pstyle == TRICLINIC)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nh_v_press<1> >(0,nlocal),*this);
		@@ -536,7 +537,6 @@ template<class DeviceType>
		void FixNHKokkos<DeviceType>::nve_v()
		{
		atomKK->sync(execution_space,X_MASK \| V_MASK \| F_MASK \| MASK_MASK \| RMASS_MASK \| TYPE_MASK);
		atomKK->modified(execution_space,V_MASK);

		v = atomKK->k_v.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();
		@@ -553,6 +553,8 @@ void FixNHKokkos<DeviceType>::nve_v()
		else
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<0> >(0,nlocal),*this);
		copymode = 0;

		atomKK->modified(execution_space,V_MASK);
		}

		template<class DeviceType>
		@@ -616,8 +618,6 @@ void FixNHKokkos<DeviceType>::operator()(TagFixNH_nve_x, const int &i) const {
		template<class DeviceType>
		void FixNHKokkos<DeviceType>::nh_v_temp()
		{
		atomKK->sync(execution_space,V_MASK \| MASK_MASK);

		v = atomKK->k_v.view<DeviceType>();
		mask = atomKK->k_mask.view<DeviceType>();
		int nlocal = atomKK->nlocal;
		@@ -629,6 +629,8 @@ void FixNHKokkos<DeviceType>::nh_v_temp()
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		}

		atomKK->sync(execution_space,V_MASK \| MASK_MASK);

		copymode = 1;
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nh_v_temp>(0,nlocal),*this);
		copymode = 0;

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