Add missing Kokkos pack/unpack comm vel functions (8eb74d8f) · Commits · 郑智淋 / lammps

src/KOKKOS/atom_vec_kokkos.cpp

+271 −0

Original line number	Diff line number	Diff line
		@@ -305,6 +305,277 @@ void AtomVecKokkos::unpack_comm_kokkos(const int &n, const int &first,
		}
		}


		/* ---------------------------------------------------------------------- */

		template<class DeviceType,int PBC_FLAG,int TRICLINIC,int DEFORM_VREMAP>
		struct AtomVecKokkos_PackCommVel {
		typedef DeviceType device_type;

		typename ArrayTypes<DeviceType>::t_x_array_randomread _x;
		typename ArrayTypes<DeviceType>::t_int_1d _mask;
		typename ArrayTypes<DeviceType>::t_v_array _v;
		typename ArrayTypes<DeviceType>::t_xfloat_2d_um _buf;
		typename ArrayTypes<DeviceType>::t_int_2d_const _list;
		const int _iswap;
		X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
		X_FLOAT _pbc[6];
		X_FLOAT _h_rate[6];
		const int _deform_vremap;

		AtomVecKokkos_PackCommVel(
		const typename DAT::tdual_x_array &x,
		const typename DAT::tdual_int_1d &mask,
		const typename DAT::tdual_v_array &v,
		const typename DAT::tdual_xfloat_2d &buf,
		const typename DAT::tdual_int_2d &list,
		const int &iswap,
		const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
		const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc,
		const double * const h_rate,
		const int &deform_vremap):
		_x(x.view<DeviceType>()),
		_mask(mask.view<DeviceType>()),
		_v(v.view<DeviceType>()),
		_list(list.view<DeviceType>()),_iswap(iswap),
		_xprd(xprd),_yprd(yprd),_zprd(zprd),
		_xy(xy),_xz(xz),_yz(yz),
		_deform_vremap(deform_vremap)
		{
		const size_t elements = 6;
		const int maxsend = (buf.template view<DeviceType>().extent(0)*buf.template view<DeviceType>().extent(1))/elements;
		_buf = typename ArrayTypes<DeviceType>::t_xfloat_2d_um(buf.view<DeviceType>().data(),maxsend,elements);
		_pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
		_pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
		_h_rate[0] = h_rate[0]; _h_rate[1] = h_rate[1]; _h_rate[2] = h_rate[2];
		_h_rate[3] = h_rate[3]; _h_rate[4] = h_rate[4]; _h_rate[5] = h_rate[5];
		}

		KOKKOS_INLINE_FUNCTION
		void operator() (const int& i) const {
		const int j = _list(_iswap,i);
		if (PBC_FLAG == 0) {
		_buf(i,0) = _x(j,0);
		_buf(i,1) = _x(j,1);
		_buf(i,2) = _x(j,2);
		_buf(i,3) = _v(j,0);
		_buf(i,4) = _v(j,1);
		_buf(i,5) = _v(j,2);
		} else {
		if (TRICLINIC == 0) {
		_buf(i,0) = _x(j,0) + _pbc[0]*_xprd;
		_buf(i,1) = _x(j,1) + _pbc[1]*_yprd;
		_buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
		} else {
		_buf(i,0) = _x(j,0) + _pbc[0]_xprd + _pbc[5]_xy + _pbc[4]*_xz;
		_buf(i,1) = _x(j,1) + _pbc[1]_yprd + _pbc[3]_yz;
		_buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
		}

		if (DEFORM_VREMAP == 0) {
		_buf(i,3) = _v(j,0);
		_buf(i,4) = _v(j,1);
		_buf(i,5) = _v(j,2);
		} else {
		if (_mask(i) & _deform_vremap) {
		_buf(i,3) = _v(j,0) + _pbc[0]_h_rate[0] + _pbc[5]_h_rate[5] + _pbc[4]*_h_rate[4];
		_buf(i,4) = _v(j,1) + _pbc[1]_h_rate[1] + _pbc[3]_h_rate[3];
		_buf(i,5) = _v(j,2) + _pbc[2]*_h_rate[2];
		} else {
		_buf(i,3) = _v(j,0);
		_buf(i,4) = _v(j,1);
		_buf(i,5) = _v(j,2);
		}
		}
		}
		}
		};

		/* ---------------------------------------------------------------------- */

		int AtomVecKokkos::pack_comm_vel_kokkos(
		const int &n,
		const DAT::tdual_int_2d &list,
		const int & iswap,
		const DAT::tdual_xfloat_2d &buf,
		const int &pbc_flag,
		const int* const pbc)
		{
		if(commKK->forward_comm_on_host) {
		sync(Host,X_MASK\|V_MASK);
		if (pbc_flag) {
		if (deform_vremap) {
		if (domain->triclinic) {
		struct AtomVecKokkos_PackCommVel<LMPHostType,1,1,1> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		} else {
		struct AtomVecKokkos_PackCommVel<LMPHostType,1,0,1> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		}
		} else {
		if(domain->triclinic) {
		struct AtomVecKokkos_PackCommVel<LMPHostType,1,1,0> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		} else {
		struct AtomVecKokkos_PackCommVel<LMPHostType,1,0,0> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		}
		}
		} else {
		if(domain->triclinic) {
		struct AtomVecKokkos_PackCommVel<LMPHostType,0,1,0> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		} else {
		struct AtomVecKokkos_PackCommVel<LMPHostType,0,0,0> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		}
		}
		} else {
		sync(Device,X_MASK\|V_MASK);
		if(pbc_flag) {
		if(deform_vremap) {
		if(domain->triclinic) {
		struct AtomVecKokkos_PackCommVel<LMPDeviceType,1,1,1> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		} else {
		struct AtomVecKokkos_PackCommVel<LMPDeviceType,1,0,1> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		}
		} else {
		if(domain->triclinic) {
		struct AtomVecKokkos_PackCommVel<LMPDeviceType,1,1,0> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		} else {
		struct AtomVecKokkos_PackCommVel<LMPDeviceType,1,0,0> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		}
		}
		} else {
		if(domain->triclinic) {
		struct AtomVecKokkos_PackCommVel<LMPDeviceType,0,1,0> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		} else {
		struct AtomVecKokkos_PackCommVel<LMPDeviceType,0,0,0> f(
		atomKK->k_x,atomKK->k_mask,
		atomKK->k_v,
		buf,list,iswap,
		domain->xprd,domain->yprd,domain->zprd,
		domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
		Kokkos::parallel_for(n,f);
		}
		}
		}
		return n*6;
		}

		/* ---------------------------------------------------------------------- */

		template<class DeviceType>
		struct AtomVecKokkos_UnpackCommVel {
		typedef DeviceType device_type;

		typename ArrayTypes<DeviceType>::t_x_array _x;
		typename ArrayTypes<DeviceType>::t_v_array _v;
		typename ArrayTypes<DeviceType>::t_xfloat_2d_const _buf;
		int _first;

		AtomVecKokkos_UnpackCommVel(
		const typename DAT::tdual_x_array &x,
		const typename DAT::tdual_v_array &v,
		const typename DAT::tdual_xfloat_2d &buf,
		const int& first):
		_x(x.view<DeviceType>()),
		_v(v.view<DeviceType>()),
		_first(first)
		{
		const size_t elements = 6;
		const int maxsend = (buf.template view<DeviceType>().extent(0)*buf.template view<DeviceType>().extent(1))/elements;
		buffer_view<DeviceType>(_buf,buf,maxsend,elements);
		};

		KOKKOS_INLINE_FUNCTION
		void operator() (const int& i) const {
		_x(i+_first,0) = _buf(i,0);
		_x(i+_first,1) = _buf(i,1);
		_x(i+_first,2) = _buf(i,2);
		_v(i+_first,0) = _buf(i,3);
		_v(i+_first,1) = _buf(i,4);
		_v(i+_first,2) = _buf(i,5);
		}
		};

		/* ---------------------------------------------------------------------- */

		void AtomVecKokkos::unpack_comm_vel_kokkos(const int &n, const int &first,
		const DAT::tdual_xfloat_2d &buf ) {
		if(commKK->forward_comm_on_host) {
		sync(Host,X_MASK\|V_MASK);
		modified(Host,X_MASK\|V_MASK);
		struct AtomVecKokkos_UnpackCommVel<LMPHostType> f(atomKK->k_x,atomKK->k_v,buf,first);
		Kokkos::parallel_for(n,f);
		} else {
		sync(Device,X_MASK\|V_MASK);
		modified(Device,X_MASK\|V_MASK);
		struct AtomVecKokkos_UnpackCommVel<LMPDeviceType> f(atomKK->k_x,atomKK->k_v,buf,first);
		Kokkos::parallel_for(n,f);
		}
		}

		/* ---------------------------------------------------------------------- */

		int AtomVecKokkos::pack_comm(int n, int list, double buf,

src/KOKKOS/atom_vec_kokkos.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -63,11 +63,11 @@ class AtomVecKokkos : public AtomVec {
		virtual int
		pack_comm_vel_kokkos(const int &n, const DAT::tdual_int_2d &list,
		const int & iswap, const DAT::tdual_xfloat_2d &buf,
		const int &pbc_flag, const int pbc[]) { return 0; }
		const int &pbc_flag, const int pbc[]);

		virtual void
		unpack_comm_vel_kokkos(const int &n, const int &nfirst,
		const DAT::tdual_xfloat_2d &buf) {}
		const DAT::tdual_xfloat_2d &buf);

		virtual int
		unpack_reverse_self(const int &n, const DAT::tdual_int_2d &list,

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