Merge pull request #354 from stanmoore1/kokkos_bugfixes (18e55843) · Commits · 郑智淋 / lammps

src/KOKKOS/domain_kokkos.cpp

+8 −4

Original line number	Diff line number	Diff line
		@@ -402,7 +402,6 @@ void DomainKokkos::pbc()
		void DomainKokkos::remap_all()
		{
		atomKK->sync(Device,X_MASK \| IMAGE_MASK);
		atomKK->modified(Device,X_MASK \| IMAGE_MASK);

		x = atomKK->k_x.view<LMPDeviceType>();
		image = atomKK->k_image.view<LMPDeviceType>();
		@@ -428,6 +427,8 @@ void DomainKokkos::remap_all()
		LMPDeviceType::fence();
		copymode = 0;

		atomKK->modified(Device,X_MASK \| IMAGE_MASK);

		if (triclinic) lamda2x(nlocal);
		}

		@@ -521,7 +522,6 @@ void DomainKokkos::image_flip(int m_in, int n_in, int p_in)
		p_flip = p_in;

		atomKK->sync(Device,IMAGE_MASK);
		atomKK->modified(Device,IMAGE_MASK);

		image = atomKK->k_image.view<LMPDeviceType>();
		int nlocal = atomKK->nlocal;
		@@ -530,6 +530,8 @@ void DomainKokkos::image_flip(int m_in, int n_in, int p_in)
		Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagDomain_image_flip>(0,nlocal),*this);
		LMPDeviceType::fence();
		copymode = 0;

		atomKK->modified(Device,IMAGE_MASK);
		}

		KOKKOS_INLINE_FUNCTION
		@@ -554,7 +556,6 @@ void DomainKokkos::operator()(TagDomain_image_flip, const int &i) const {
		void DomainKokkos::lamda2x(int n)
		{
		atomKK->sync(Device,X_MASK);
		atomKK->modified(Device,X_MASK);

		x = atomKK->k_x.view<LMPDeviceType>();

		@@ -562,6 +563,8 @@ void DomainKokkos::lamda2x(int n)
		Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagDomain_lamda2x>(0,n),*this);
		LMPDeviceType::fence();
		copymode = 0;

		atomKK->modified(Device,X_MASK);
		}

		KOKKOS_INLINE_FUNCTION
		@@ -579,7 +582,6 @@ void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const {
		void DomainKokkos::x2lamda(int n)
		{
		atomKK->sync(Device,X_MASK);
		atomKK->modified(Device,X_MASK);

		x = atomKK->k_x.view<LMPDeviceType>();

		@@ -587,6 +589,8 @@ void DomainKokkos::x2lamda(int n)
		Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagDomain_x2lamda>(0,n),*this);
		LMPDeviceType::fence();
		copymode = 0;

		atomKK->modified(Device,X_MASK);
		}

		KOKKOS_INLINE_FUNCTION

src/KOKKOS/fix_langevin_kokkos.cpp

+6 −3

Original line number	Diff line number	Diff line
		@@ -177,11 +177,12 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)

		// account for bias velocity
		if(tbiasflag == BIAS){
		atomKK->sync(temperature->execution_space,temperature->datamask_read);
		temperature->compute_scalar();
		temperature->remove_bias_all(); // modifies velocities
		// if temeprature compute is kokkosized host-devcie comm won't be needed
		atomKK->modified(Host,V_MASK);
		atomKK->sync(execution_space,V_MASK);
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		atomKK->sync(execution_space,temperature->datamask_modify);
		}

		// compute langevin force in parallel on the device
		@@ -508,8 +509,10 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		DeviceType::fence();

		if(tbiasflag == BIAS){
		atomKK->sync(temperature->execution_space,temperature->datamask_read);
		temperature->restore_bias_all(); // modifies velocities
		atomKK->modified(Host,V_MASK);
		atomKK->modified(temperature->execution_space,temperature->datamask_modify);
		atomKK->sync(execution_space,temperature->datamask_modify);
		}

		// set modify flags for the views modified in post_force functor

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