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

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

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

	if (pstat_flag) {		if (pstat_flag) {
	@@ -250,10 +250,11 @@ void FixNHKokkos<DeviceType>::final_integrate()
	// per-atom values are invalid if reneigh/comm occurred		// per-atom values are invalid if reneigh/comm occurred
	// since temp->compute() in initial_integrate()		// 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->sync(temperature->execution_space,temperature->datamask_read);
	atomKK->modified(temperature->execution_space,temperature->datamask_modify);
	t_current = temperature->compute_scalar();		t_current = temperature->compute_scalar();
			atomKK->modified(temperature->execution_space,temperature->datamask_modify);
			}

	if (pstat_flag) nh_v_press();		if (pstat_flag) nh_v_press();

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

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

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

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

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

	copymode = 1;		copymode = 1;
	if (pstyle == TRICLINIC)		if (pstyle == TRICLINIC)
	Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nh_v_press<1> >(0,nlocal),*this);		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()		void FixNHKokkos<DeviceType>::nve_v()
	{		{
	atomKK->sync(execution_space,X_MASK \| V_MASK \| F_MASK \| MASK_MASK \| RMASS_MASK \| TYPE_MASK);		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>();		v = atomKK->k_v.view<DeviceType>();
	f = atomKK->k_f.view<DeviceType>();		f = atomKK->k_f.view<DeviceType>();
	@@ -553,6 +553,8 @@ void FixNHKokkos<DeviceType>::nve_v()
	else		else
	Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<0> >(0,nlocal),*this);		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<0> >(0,nlocal),*this);
	copymode = 0;		copymode = 0;

			atomKK->modified(execution_space,V_MASK);
	}		}

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

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

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

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

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