atom_vec_molecular_kokkos.cpp
2fe1d1b90451master

atom_vec_molecular_kokkos.cpp
View Options

			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			http://lammps.sandia.gov, Sandia National Laboratories
			Steve Plimpton, sjplimp@sandia.gov

			Copyright (2003) Sandia Corporation. Under the terms of Contract
			DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
			certain rights in this software. This software is distributed under
			the GNU General Public License.

			See the README file in the top-level LAMMPS directory.
			------------------------------------------------------------------------- */

			#include <stdlib.h>
			#include "atom_vec_molecular_kokkos.h"
			#include "atom_kokkos.h"
			#include "comm_kokkos.h"
			#include "domain.h"
			#include "modify.h"
			#include "fix.h"
			#include "atom_masks.h"
			#include "memory.h"
			#include "error.h"

			using namespace LAMMPS_NS;

			#define DELTA 10000

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

			AtomVecMolecularKokkos::AtomVecMolecularKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
			{
			molecular = 1;
			bonds_allow = angles_allow = dihedrals_allow = impropers_allow = 1;
			mass_type = 1;

			comm_x_only = comm_f_only = 1;
			size_forward = 3;
			size_reverse = 3;
			size_border = 7;
			size_velocity = 3;
			size_data_atom = 6;
			size_data_vel = 4;
			xcol_data = 4;

			atom->molecule_flag = 1;

			k_count = DAT::tdual_int_1d("atom::k_count",1);
			atomKK = (AtomKokkos *) atom;
			commKK = (CommKokkos *) comm;
			}

			/* ----------------------------------------------------------------------
			grow atom arrays
			n = 0 grows arrays by DELTA
			n > 0 allocates arrays to size n
			------------------------------------------------------------------------- */

			void AtomVecMolecularKokkos::grow(int n)
			{
			if (n == 0) nmax += DELTA;
			else nmax = n;
			atomKK->nmax = nmax;
			if (nmax < 0 \|\| nmax > MAXSMALLINT)
			error->one(FLERR,"Per-processor system is too big");

			sync(Device,ALL_MASK);
			modified(Device,ALL_MASK);

			memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
			memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
			memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
			memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");

			memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
			memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
			memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");

			memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
			memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
			memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
			"atom:special");
			memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
			memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
			"atom:bond_type");
			memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
			"atom:bond_atom");

			memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
			memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
			"atom:angle_type");
			memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
			"atom:angle_atom1");
			memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
			"atom:angle_atom2");
			memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
			"atom:angle_atom3");

			memory->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
			memory->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
			atomKK->dihedral_per_atom,"atom:dihedral_type");
			memory->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
			atomKK->dihedral_per_atom,"atom:dihedral_atom1");
			memory->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
			atomKK->dihedral_per_atom,"atom:dihedral_atom2");
			memory->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
			atomKK->dihedral_per_atom,"atom:dihedral_atom3");
			memory->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
			atomKK->dihedral_per_atom,"atom:dihedral_atom4");

			memory->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
			memory->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
			atomKK->improper_per_atom,"atom:improper_type");
			memory->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
			atomKK->improper_per_atom,"atom:improper_atom1");
			memory->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
			atomKK->improper_per_atom,"atom:improper_atom2");
			memory->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
			atomKK->improper_per_atom,"atom:improper_atom3");
			memory->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
			atomKK->improper_per_atom,"atom:improper_atom4");

			grow_reset();
			sync(Host,ALL_MASK);

			if (atom->nextra_grow)
			for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
			modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
			}

			/* ----------------------------------------------------------------------
			reset local array ptrs
			------------------------------------------------------------------------- */

			void AtomVecMolecularKokkos::grow_reset()
			{
			tag = atomKK->tag;
			d_tag = atomKK->k_tag.d_view;
			h_tag = atomKK->k_tag.h_view;

			type = atomKK->type;
			d_type = atomKK->k_type.d_view;
			h_type = atomKK->k_type.h_view;
			mask = atomKK->mask;
			d_mask = atomKK->k_mask.d_view;
			h_mask = atomKK->k_mask.h_view;
			image = atomKK->image;
			d_image = atomKK->k_image.d_view;
			h_image = atomKK->k_image.h_view;

			x = atomKK->x;
			d_x = atomKK->k_x.d_view;
			h_x = atomKK->k_x.h_view;
			v = atomKK->v;
			d_v = atomKK->k_v.d_view;
			h_v = atomKK->k_v.h_view;
			f = atomKK->f;
			d_f = atomKK->k_f.d_view;
			h_f = atomKK->k_f.h_view;

			molecule = atomKK->molecule;
			d_molecule = atomKK->k_molecule.d_view;
			h_molecule = atomKK->k_molecule.h_view;
			nspecial = atomKK->nspecial;
			d_nspecial = atomKK->k_nspecial.d_view;
			h_nspecial = atomKK->k_nspecial.h_view;
			special = atomKK->special;
			d_special = atomKK->k_special.d_view;
			h_special = atomKK->k_special.h_view;
			num_bond = atomKK->num_bond;
			d_num_bond = atomKK->k_num_bond.d_view;
			h_num_bond = atomKK->k_num_bond.h_view;
			bond_type = atomKK->bond_type;
			d_bond_type = atomKK->k_bond_type.d_view;
			h_bond_type = atomKK->k_bond_type.h_view;
			bond_atom = atomKK->bond_atom;
			d_bond_atom = atomKK->k_bond_atom.d_view;
			h_bond_atom = atomKK->k_bond_atom.h_view;

			num_angle = atomKK->num_angle;
			d_num_angle = atomKK->k_num_angle.d_view;
			h_num_angle = atomKK->k_num_angle.h_view;
			angle_type = atomKK->angle_type;
			d_angle_type = atomKK->k_angle_type.d_view;
			h_angle_type = atomKK->k_angle_type.h_view;
			angle_atom1 = atomKK->angle_atom1;
			d_angle_atom1 = atomKK->k_angle_atom1.d_view;
			h_angle_atom1 = atomKK->k_angle_atom1.h_view;
			angle_atom2 = atomKK->angle_atom2;
			d_angle_atom2 = atomKK->k_angle_atom2.d_view;
			h_angle_atom2 = atomKK->k_angle_atom2.h_view;
			angle_atom3 = atomKK->angle_atom3;
			d_angle_atom3 = atomKK->k_angle_atom3.d_view;
			h_angle_atom3 = atomKK->k_angle_atom3.h_view;

			num_dihedral = atomKK->num_dihedral;
			d_num_dihedral = atomKK->k_num_dihedral.d_view;
			h_num_dihedral = atomKK->k_num_dihedral.h_view;
			dihedral_type = atomKK->dihedral_type;
			d_dihedral_type = atomKK->k_dihedral_type.d_view;
			h_dihedral_type = atomKK->k_dihedral_type.h_view;
			dihedral_atom1 = atomKK->dihedral_atom1;
			d_dihedral_atom1 = atomKK->k_dihedral_atom1.d_view;
			h_dihedral_atom1 = atomKK->k_dihedral_atom1.h_view;
			dihedral_atom2 = atomKK->dihedral_atom2;
			d_dihedral_atom2 = atomKK->k_dihedral_atom2.d_view;
			h_dihedral_atom2 = atomKK->k_dihedral_atom2.h_view;
			dihedral_atom3 = atomKK->dihedral_atom3;
			d_dihedral_atom3 = atomKK->k_dihedral_atom3.d_view;
			h_dihedral_atom3 = atomKK->k_dihedral_atom3.h_view;
			dihedral_atom4 = atomKK->dihedral_atom4;
			d_dihedral_atom4 = atomKK->k_dihedral_atom4.d_view;
			h_dihedral_atom4 = atomKK->k_dihedral_atom4.h_view;

			num_improper = atomKK->num_improper;
			d_num_improper = atomKK->k_num_improper.d_view;
			h_num_improper = atomKK->k_num_improper.h_view;
			improper_type = atomKK->improper_type;
			d_improper_type = atomKK->k_improper_type.d_view;
			h_improper_type = atomKK->k_improper_type.h_view;
			improper_atom1 = atomKK->improper_atom1;
			d_improper_atom1 = atomKK->k_improper_atom1.d_view;
			h_improper_atom1 = atomKK->k_improper_atom1.h_view;
			improper_atom2 = atomKK->improper_atom2;
			d_improper_atom2 = atomKK->k_improper_atom2.d_view;
			h_improper_atom2 = atomKK->k_improper_atom2.h_view;
			improper_atom3 = atomKK->improper_atom3;
			d_improper_atom3 = atomKK->k_improper_atom3.d_view;
			h_improper_atom3 = atomKK->k_improper_atom3.h_view;
			improper_atom4 = atomKK->improper_atom4;
			d_improper_atom4 = atomKK->k_improper_atom4.d_view;
			h_improper_atom4 = atomKK->k_improper_atom4.h_view;
			}

			/* ----------------------------------------------------------------------
			copy atom I info to atom J
			------------------------------------------------------------------------- */

			void AtomVecMolecularKokkos::copy(int i, int j, int delflag)
			{
			int k;

			h_tag[j] = h_tag[i];
			h_type[j] = h_type[i];
			mask[j] = mask[i];
			h_image[j] = h_image[i];
			h_x(j,0) = h_x(i,0);
			h_x(j,1) = h_x(i,1);
			h_x(j,2) = h_x(i,2);
			h_v(j,0) = h_v(i,0);
			h_v(j,1) = h_v(i,1);
			h_v(j,2) = h_v(i,2);

			h_molecule(j) = h_molecule(i);

			h_num_bond(j) = h_num_bond(i);
			for (k = 0; k < h_num_bond(j); k++) {
			h_bond_type(j,k) = h_bond_type(i,k);
			h_bond_atom(j,k) = h_bond_atom(i,k);
			}

			h_nspecial(j,0) = h_nspecial(i,0);
			h_nspecial(j,1) = h_nspecial(i,1);
			h_nspecial(j,2) = h_nspecial(i,2);
			for (k = 0; k < h_nspecial(j,2); k++)
			h_special(j,k) = h_special(i,k);

			h_num_angle(j) = h_num_angle(i);
			for (k = 0; k < h_num_angle(j); k++) {
			h_angle_type(j,k) = h_angle_type(i,k);
			h_angle_atom1(j,k) = h_angle_atom1(i,k);
			h_angle_atom2(j,k) = h_angle_atom2(i,k);
			h_angle_atom3(j,k) = h_angle_atom3(i,k);
			}

			h_num_dihedral(j) = h_num_dihedral(i);
			for (k = 0; k < h_num_dihedral(j); k++) {
			h_dihedral_type(j,k) = h_dihedral_type(i,k);
			h_dihedral_atom1(j,k) = h_dihedral_atom1(i,k);
			h_dihedral_atom2(j,k) = h_dihedral_atom2(i,k);
			h_dihedral_atom3(j,k) = h_dihedral_atom3(i,k);
			h_dihedral_atom4(j,k) = h_dihedral_atom4(i,k);
			}

			h_num_improper(j) = h_num_improper(i);
			for (k = 0; k < h_num_improper(j); k++) {
			h_improper_type(j,k) = h_improper_type(i,k);
			h_improper_atom1(j,k) = h_improper_atom1(i,k);
			h_improper_atom2(j,k) = h_improper_atom2(i,k);
			h_improper_atom3(j,k) = h_improper_atom3(i,k);
			h_improper_atom4(j,k) = h_improper_atom4(i,k);
			}

			if (atom->nextra_grow)
			for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
			modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
			}

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

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

			typename ArrayTypes<DeviceType>::t_x_array_randomread _x;
			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];

			AtomVecMolecularKokkos_PackComm(
			const typename DAT::tdual_x_array &x,
			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):
			_x(x.view<DeviceType>()),_list(list.view<DeviceType>()),_iswap(iswap),
			_xprd(xprd),_yprd(yprd),_zprd(zprd),
			_xy(xy),_xz(xz),_yz(yz) {
			const size_t maxsend = (buf.view<DeviceType>().dimension_0()
			*buf.view<DeviceType>().dimension_1())/3;
			const size_t elements = 3;
			buffer_view<DeviceType>(_buf,buf,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];
			};

			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);
			} 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;
			}
			}
			}
			};

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

			int AtomVecMolecularKokkos::pack_comm_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)
			{
			// Check whether to always run forward communication on the host
			// Choose correct forward PackComm kernel

			if(commKK->forward_comm_on_host) {
			sync(Host,X_MASK);
			if(pbc_flag) {
			if(domain->triclinic) {
			struct AtomVecMolecularKokkos_PackComm<LMPHostType,1,1>
			f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			} else {
			struct AtomVecMolecularKokkos_PackComm<LMPHostType,1,0>
			f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			}
			} else {
			if(domain->triclinic) {
			struct AtomVecMolecularKokkos_PackComm<LMPHostType,0,1>
			f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			} else {
			struct AtomVecMolecularKokkos_PackComm<LMPHostType,0,0>
			f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			}
			}
			} else {
			sync(Device,X_MASK);
			if(pbc_flag) {
			if(domain->triclinic) {
			struct AtomVecMolecularKokkos_PackComm<LMPDeviceType,1,1>
			f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			} else {
			struct AtomVecMolecularKokkos_PackComm<LMPDeviceType,1,0>
			f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			}
			} else {
			if(domain->triclinic) {
			struct AtomVecMolecularKokkos_PackComm<LMPDeviceType,0,1>
			f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			} else {
			struct AtomVecMolecularKokkos_PackComm<LMPDeviceType,0,0>
			f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			}
			}
			}

			return n*size_forward;
			}

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

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

			typename ArrayTypes<DeviceType>::t_x_array_randomread _x;
			typename ArrayTypes<DeviceType>::t_x_array _xw;
			int _nfirst;
			typename ArrayTypes<DeviceType>::t_int_2d_const _list;
			const int _iswap;
			X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
			X_FLOAT _pbc[6];

			AtomVecMolecularKokkos_PackCommSelf(
			const typename DAT::tdual_x_array &x,
			const int &nfirst,
			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):
			_x(x.view<DeviceType>()),_xw(x.view<DeviceType>()),_nfirst(nfirst),
			_list(list.view<DeviceType>()),_iswap(iswap),
			_xprd(xprd),_yprd(yprd),_zprd(zprd),
			_xy(xy),_xz(xz),_yz(yz) {
			_pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
			_pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
			};

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

			}
			};

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

			int AtomVecMolecularKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
			const int & iswap,
			const int nfirst, const int &pbc_flag,
			const int* const pbc) {
			if(commKK->forward_comm_on_host) {
			sync(Host,X_MASK);
			modified(Host,X_MASK);
			if(pbc_flag) {
			if(domain->triclinic) {
			struct AtomVecMolecularKokkos_PackCommSelf<LMPHostType,1,1>
			f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			} else {
			struct AtomVecMolecularKokkos_PackCommSelf<LMPHostType,1,0>
			f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			}
			} else {
			if(domain->triclinic) {
			struct AtomVecMolecularKokkos_PackCommSelf<LMPHostType,0,1>
			f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			} else {
			struct AtomVecMolecularKokkos_PackCommSelf<LMPHostType,0,0>
			f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			}
			}
			} else {
			sync(Device,X_MASK);
			modified(Device,X_MASK);
			if(pbc_flag) {
			if(domain->triclinic) {
			struct AtomVecMolecularKokkos_PackCommSelf<LMPDeviceType,1,1>
			f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			} else {
			struct AtomVecMolecularKokkos_PackCommSelf<LMPDeviceType,1,0>
			f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			}
			} else {
			if(domain->triclinic) {
			struct AtomVecMolecularKokkos_PackCommSelf<LMPDeviceType,0,1>
			f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			} else {
			struct AtomVecMolecularKokkos_PackCommSelf<LMPDeviceType,0,0>
			f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
			domain->xy,domain->xz,domain->yz,pbc);
			Kokkos::parallel_for(n,f);
			}
			}
			}
			return n*3;
			}

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

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

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

			AtomVecMolecularKokkos_UnpackComm(
			const typename DAT::tdual_x_array &x,
			const typename DAT::tdual_xfloat_2d &buf,
			const int& first):_x(x.view<DeviceType>()),_buf(buf.view<DeviceType>()),
			_first(first) {};

			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);
			}
			};

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

			void AtomVecMolecularKokkos::unpack_comm_kokkos(const int &n, const int &first,
			const DAT::tdual_xfloat_2d &buf ) {
			if(commKK->forward_comm_on_host) {
			sync(Host,X_MASK);
			modified(Host,X_MASK);
			struct AtomVecMolecularKokkos_UnpackComm<LMPHostType> f(atomKK->k_x,buf,first);
			Kokkos::parallel_for(n,f);
			} else {
			sync(Device,X_MASK);
			modified(Device,X_MASK);
			struct AtomVecMolecularKokkos_UnpackComm<LMPDeviceType> f(atomKK->k_x,buf,first);
			Kokkos::parallel_for(n,f);
			}
			}

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

			int AtomVecMolecularKokkos::pack_comm(int n, int list, double buf,
			int pbc_flag, int *pbc)
			{
			int i,j,m;
			double dx,dy,dz;

			m = 0;
			if (pbc_flag == 0) {
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0);
			buf[m++] = h_x(j,1);
			buf[m++] = h_x(j,2);
			}
			} else {
			if (domain->triclinic == 0) {
			dx = pbc[0]*domain->xprd;
			dy = pbc[1]*domain->yprd;
			dz = pbc[2]*domain->zprd;
			} else {
			dx = pbc[0]domain->xprd + pbc[5]domain->xy + pbc[4]*domain->xz;
			dy = pbc[1]domain->yprd + pbc[3]domain->yz;
			dz = pbc[2]*domain->zprd;
			}
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0) + dx;
			buf[m++] = h_x(j,1) + dy;
			buf[m++] = h_x(j,2) + dz;
			}
			}
			return m;
			}

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

			int AtomVecMolecularKokkos::pack_comm_vel(int n, int list, double buf,
			int pbc_flag, int *pbc)
			{
			int i,j,m;
			double dx,dy,dz,dvx,dvy,dvz;

			m = 0;
			if (pbc_flag == 0) {
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0);
			buf[m++] = h_x(j,1);
			buf[m++] = h_x(j,2);
			buf[m++] = h_v(j,0);
			buf[m++] = h_v(j,1);
			buf[m++] = h_v(j,2);
			}
			} else {
			if (domain->triclinic == 0) {
			dx = pbc[0]*domain->xprd;
			dy = pbc[1]*domain->yprd;
			dz = pbc[2]*domain->zprd;
			} else {
			dx = pbc[0]domain->xprd + pbc[5]domain->xy + pbc[4]*domain->xz;
			dy = pbc[1]domain->yprd + pbc[3]domain->yz;
			dz = pbc[2]*domain->zprd;
			}
			if (!deform_vremap) {
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0) + dx;
			buf[m++] = h_x(j,1) + dy;
			buf[m++] = h_x(j,2) + dz;
			buf[m++] = h_v(j,0);
			buf[m++] = h_v(j,1);
			buf[m++] = h_v(j,2);
			}
			} else {
			dvx = pbc[0]h_rate[0] + pbc[5]h_rate[5] + pbc[4]*h_rate[4];
			dvy = pbc[1]h_rate[1] + pbc[3]h_rate[3];
			dvz = pbc[2]*h_rate[2];
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0) + dx;
			buf[m++] = h_x(j,1) + dy;
			buf[m++] = h_x(j,2) + dz;
			if (mask[i] & deform_groupbit) {
			buf[m++] = h_v(j,0) + dvx;
			buf[m++] = h_v(j,1) + dvy;
			buf[m++] = h_v(j,2) + dvz;
			} else {
			buf[m++] = h_v(j,0);
			buf[m++] = h_v(j,1);
			buf[m++] = h_v(j,2);
			}
			}
			}
			}
			return m;
			}

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

			void AtomVecMolecularKokkos::unpack_comm(int n, int first, double *buf)
			{
			int i,m,last;

			m = 0;
			last = first + n;
			for (i = first; i < last; i++) {
			h_x(i,0) = buf[m++];
			h_x(i,1) = buf[m++];
			h_x(i,2) = buf[m++];
			}
			}

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

			void AtomVecMolecularKokkos::unpack_comm_vel(int n, int first, double *buf)
			{
			int i,m,last;

			m = 0;
			last = first + n;
			for (i = first; i < last; i++) {
			h_x(i,0) = buf[m++];
			h_x(i,1) = buf[m++];
			h_x(i,2) = buf[m++];
			h_v(i,0) = buf[m++];
			h_v(i,1) = buf[m++];
			h_v(i,2) = buf[m++];
			}
			}

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

			int AtomVecMolecularKokkos::pack_reverse(int n, int first, double *buf)
			{
			if(n > 0)
			sync(Host,F_MASK);

			int m = 0;
			const int last = first + n;
			for (int i = first; i < last; i++) {
			buf[m++] = h_f(i,0);
			buf[m++] = h_f(i,1);
			buf[m++] = h_f(i,2);
			}
			return m;
			}

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

			void AtomVecMolecularKokkos::unpack_reverse(int n, int list, double buf)
			{
			if(n > 0)
			modified(Host,F_MASK);

			int m = 0;
			for (int i = 0; i < n; i++) {
			const int j = list[i];
			h_f(j,0) += buf[m++];
			h_f(j,1) += buf[m++];
			h_f(j,2) += buf[m++];
			}
			}

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

			template<class DeviceType,int PBC_FLAG>
			struct AtomVecMolecularKokkos_PackBorder {
			typedef DeviceType device_type;
			typedef ArrayTypes<DeviceType> AT;

			typename AT::t_xfloat_2d _buf;
			const typename AT::t_int_2d_const _list;
			const int _iswap;
			const typename AT::t_x_array_randomread _x;
			const typename AT::t_tagint_1d _tag;
			const typename AT::t_int_1d _type;
			const typename AT::t_int_1d _mask;
			const typename AT::t_tagint_1d _molecule;
			X_FLOAT _dx,_dy,_dz;

			AtomVecMolecularKokkos_PackBorder(
			const typename AT::t_xfloat_2d &buf,
			const typename AT::t_int_2d_const &list,
			const int & iswap,
			const typename AT::t_x_array &x,
			const typename AT::t_tagint_1d &tag,
			const typename AT::t_int_1d &type,
			const typename AT::t_int_1d &mask,
			const typename AT::t_tagint_1d &molecule,
			const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz):
			_buf(buf),_list(list),_iswap(iswap),
			_x(x),_tag(tag),_type(type),_mask(mask),_molecule(molecule),
			_dx(dx),_dy(dy),_dz(dz) {}

			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) = d_ubuf(_tag(j)).d;
			_buf(i,4) = d_ubuf(_type(j)).d;
			_buf(i,5) = d_ubuf(_mask(j)).d;
			_buf(i,6) = d_ubuf(_molecule(j)).d;
			} else {
			_buf(i,0) = _x(j,0) + _dx;
			_buf(i,1) = _x(j,1) + _dy;
			_buf(i,2) = _x(j,2) + _dz;
			_buf(i,3) = d_ubuf(_tag(j)).d;
			_buf(i,4) = d_ubuf(_type(j)).d;
			_buf(i,5) = d_ubuf(_mask(j)).d;
			_buf(i,6) = d_ubuf(_molecule(j)).d;
			}
			}
			};

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

			int AtomVecMolecularKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
			DAT::tdual_xfloat_2d buf,int iswap,
			int pbc_flag, int *pbc, ExecutionSpace space)
			{
			X_FLOAT dx,dy,dz;

			if (pbc_flag != 0) {
			if (domain->triclinic == 0) {
			dx = pbc[0]*domain->xprd;
			dy = pbc[1]*domain->yprd;
			dz = pbc[2]*domain->zprd;
			} else {
			dx = pbc[0];
			dy = pbc[1];
			dz = pbc[2];
			}
			if(space==Host) {
			AtomVecMolecularKokkos_PackBorder<LMPHostType,1> f(
			buf.view<LMPHostType>(), k_sendlist.view<LMPHostType>(),
			iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
			Kokkos::parallel_for(n,f);
			} else {
			AtomVecMolecularKokkos_PackBorder<LMPDeviceType,1> f(
			buf.view<LMPDeviceType>(), k_sendlist.view<LMPDeviceType>(),
			iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
			Kokkos::parallel_for(n,f);
			}

			} else {
			dx = dy = dz = 0;
			if(space==Host) {
			AtomVecMolecularKokkos_PackBorder<LMPHostType,0> f(
			buf.view<LMPHostType>(), k_sendlist.view<LMPHostType>(),
			iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
			Kokkos::parallel_for(n,f);
			} else {
			AtomVecMolecularKokkos_PackBorder<LMPDeviceType,0> f(
			buf.view<LMPDeviceType>(), k_sendlist.view<LMPDeviceType>(),
			iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
			Kokkos::parallel_for(n,f);
			}
			}
			return n*size_border;
			}

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

			int AtomVecMolecularKokkos::pack_border(int n, int list, double buf,
			int pbc_flag, int *pbc)
			{
			int i,j,m;
			double dx,dy,dz;

			m = 0;
			if (pbc_flag == 0) {
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0);
			buf[m++] = h_x(j,1);
			buf[m++] = h_x(j,2);
			buf[m++] = ubuf(h_tag(j)).d;
			buf[m++] = ubuf(h_type(j)).d;
			buf[m++] = ubuf(h_mask(j)).d;
			buf[m++] = ubuf(h_molecule(j)).d;
			}
			} else {
			if (domain->triclinic == 0) {
			dx = pbc[0]*domain->xprd;
			dy = pbc[1]*domain->yprd;
			dz = pbc[2]*domain->zprd;
			} else {
			dx = pbc[0];
			dy = pbc[1];
			dz = pbc[2];
			}
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0) + dx;
			buf[m++] = h_x(j,1) + dy;
			buf[m++] = h_x(j,2) + dz;
			buf[m++] = ubuf(h_tag(j)).d;
			buf[m++] = ubuf(h_type(j)).d;
			buf[m++] = ubuf(h_mask(j)).d;
			buf[m++] = ubuf(h_molecule(j)).d;
			}
			}

			if (atom->nextra_border)
			for (int iextra = 0; iextra < atom->nextra_border; iextra++)
			m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);

			return m;
			}

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

			int AtomVecMolecularKokkos::pack_border_vel(int n, int list, double buf,
			int pbc_flag, int *pbc)
			{
			int i,j,m;
			double dx,dy,dz,dvx,dvy,dvz;

			m = 0;
			if (pbc_flag == 0) {
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0);
			buf[m++] = h_x(j,1);
			buf[m++] = h_x(j,2);
			buf[m++] = ubuf(h_tag(j)).d;
			buf[m++] = ubuf(h_type(j)).d;
			buf[m++] = ubuf(h_mask(j)).d;
			buf[m++] = ubuf(h_molecule(j)).d;
			buf[m++] = h_v(j,0);
			buf[m++] = h_v(j,1);
			buf[m++] = h_v(j,2);
			}
			} else {
			if (domain->triclinic == 0) {
			dx = pbc[0]*domain->xprd;
			dy = pbc[1]*domain->yprd;
			dz = pbc[2]*domain->zprd;
			} else {
			dx = pbc[0];
			dy = pbc[1];
			dz = pbc[2];
			}
			if (!deform_vremap) {
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0) + dx;
			buf[m++] = h_x(j,1) + dy;
			buf[m++] = h_x(j,2) + dz;
			buf[m++] = ubuf(h_tag(j)).d;
			buf[m++] = ubuf(h_type(j)).d;
			buf[m++] = ubuf(h_mask(j)).d;
			buf[m++] = ubuf(h_molecule(j)).d;
			buf[m++] = h_v(j,0);
			buf[m++] = h_v(j,1);
			buf[m++] = h_v(j,2);
			}
			} else {
			dvx = pbc[0]h_rate[0] + pbc[5]h_rate[5] + pbc[4]*h_rate[4];
			dvy = pbc[1]h_rate[1] + pbc[3]h_rate[3];
			dvz = pbc[2]*h_rate[2];
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_x(j,0) + dx;
			buf[m++] = h_x(j,1) + dy;
			buf[m++] = h_x(j,2) + dz;
			buf[m++] = ubuf(h_tag(j)).d;
			buf[m++] = ubuf(h_type(j)).d;
			buf[m++] = ubuf(h_mask(j)).d;
			buf[m++] = ubuf(h_molecule(j)).d;
			if (mask[i] & deform_groupbit) {
			buf[m++] = h_v(j,0) + dvx;
			buf[m++] = h_v(j,1) + dvy;
			buf[m++] = h_v(j,2) + dvz;
			} else {
			buf[m++] = h_v(j,0);
			buf[m++] = h_v(j,1);
			buf[m++] = h_v(j,2);
			}
			}
			}
			}

			if (atom->nextra_border)
			for (int iextra = 0; iextra < atom->nextra_border; iextra++)
			m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);

			return m;
			}

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

			int AtomVecMolecularKokkos::pack_border_hybrid(int n, int list, double buf)
			{
			int i,j,m;

			m = 0;
			for (i = 0; i < n; i++) {
			j = list[i];
			buf[m++] = h_molecule(j);
			}
			return m;
			}

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

			template<class DeviceType>
			struct AtomVecMolecularKokkos_UnpackBorder {
			typedef DeviceType device_type;
			typedef ArrayTypes<DeviceType> AT;

			const typename AT::t_xfloat_2d_const _buf;
			typename AT::t_x_array _x;
			typename AT::t_tagint_1d _tag;
			typename AT::t_int_1d _type;
			typename AT::t_int_1d _mask;
			typename AT::t_tagint_1d _molecule;
			int _first;


			AtomVecMolecularKokkos_UnpackBorder(
			const typename AT::t_xfloat_2d_const &buf,
			typename AT::t_x_array &x,
			typename AT::t_tagint_1d &tag,
			typename AT::t_int_1d &type,
			typename AT::t_int_1d &mask,
			typename AT::t_tagint_1d &molecule,
			const int& first):
			_buf(buf),_x(x),_tag(tag),_type(type),_mask(mask),_molecule(molecule),
			_first(first){
			};

			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);
			_tag(i+_first) = (tagint) d_ubuf(_buf(i,3)).i;
			_type(i+_first) = (int) d_ubuf(_buf(i,4)).i;
			_mask(i+_first) = (int) d_ubuf(_buf(i,5)).i;
			_molecule(i+_first) = (tagint) d_ubuf(_buf(i,6)).i;

			}
			};

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

			void AtomVecMolecularKokkos::unpack_border_kokkos(const int &n, const int &first,
			const DAT::tdual_xfloat_2d &buf,
			ExecutionSpace space) {
			modified(space,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK\|MOLECULE_MASK);
			while (first+n >= nmax) grow(0);
			modified(space,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK\|MOLECULE_MASK);
			if(space==Host) {
			struct AtomVecMolecularKokkos_UnpackBorder<LMPHostType>
			f(buf.view<LMPHostType>(),h_x,h_tag,h_type,h_mask,h_molecule,first);
			Kokkos::parallel_for(n,f);
			} else {
			struct AtomVecMolecularKokkos_UnpackBorder<LMPDeviceType>
			f(buf.view<LMPDeviceType>(),d_x,d_tag,d_type,d_mask,d_molecule,first);
			Kokkos::parallel_for(n,f);
			}
			}

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

			void AtomVecMolecularKokkos::unpack_border(int n, int first, double *buf)
			{
			int i,m,last;

			m = 0;
			last = first + n;
			for (i = first; i < last; i++) {
			if (i == nmax) grow(0);
			modified(Host,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK\|MOLECULE_MASK);
			h_x(i,0) = buf[m++];
			h_x(i,1) = buf[m++];
			h_x(i,2) = buf[m++];
			h_tag(i) = (tagint) ubuf(buf[m++]).i;
			h_type(i) = (int) ubuf(buf[m++]).i;
			h_mask(i) = (int) ubuf(buf[m++]).i;
			h_molecule(i) = (tagint) ubuf(buf[m++]).i;
			}

			if (atom->nextra_border)
			for (int iextra = 0; iextra < atom->nextra_border; iextra++)
			m += modify->fix[atom->extra_border[iextra]]->
			unpack_border(n,first,&buf[m]);
			}

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

			void AtomVecMolecularKokkos::unpack_border_vel(int n, int first, double *buf)
			{
			int i,m,last;

			m = 0;
			last = first + n;
			for (i = first; i < last; i++) {
			if (i == nmax) grow(0);
			modified(Host,X_MASK\|V_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK\|MOLECULE_MASK);
			h_x(i,0) = buf[m++];
			h_x(i,1) = buf[m++];
			h_x(i,2) = buf[m++];
			h_tag(i) = (tagint) ubuf(buf[m++]).i;
			h_type(i) = (int) ubuf(buf[m++]).i;
			h_mask(i) = (int) ubuf(buf[m++]).i;
			h_molecule(i) = (tagint) ubuf(buf[m++]).i;
			h_v(i,0) = buf[m++];
			h_v(i,1) = buf[m++];
			h_v(i,2) = buf[m++];
			}

			if (atom->nextra_border)
			for (int iextra = 0; iextra < atom->nextra_border; iextra++)
			m += modify->fix[atom->extra_border[iextra]]->
			unpack_border(n,first,&buf[m]);
			}

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

			int AtomVecMolecularKokkos::unpack_border_hybrid(int n, int first, double *buf)
			{
			int i,m,last;

			m = 0;
			last = first + n;
			for (i = first; i < last; i++)
			h_molecule(i) = (tagint) ubuf(buf[m++]).i;
			return m;
			}

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

			template<class DeviceType>
			struct AtomVecMolecularKokkos_PackExchangeFunctor {
			typedef DeviceType device_type;
			typedef ArrayTypes<DeviceType> AT;
			typename AT::t_x_array_randomread _x;
			typename AT::t_v_array_randomread _v;
			typename AT::t_tagint_1d_randomread _tag;
			typename AT::t_int_1d_randomread _type;
			typename AT::t_int_1d_randomread _mask;
			typename AT::t_imageint_1d_randomread _image;
			typename AT::t_tagint_1d_randomread _molecule;
			typename AT::t_int_2d_randomread _nspecial;
			typename AT::t_tagint_2d_randomread _special;
			typename AT::t_int_1d_randomread _num_bond;
			typename AT::t_int_2d_randomread _bond_type;
			typename AT::t_tagint_2d_randomread _bond_atom;
			typename AT::t_int_1d_randomread _num_angle;
			typename AT::t_int_2d_randomread _angle_type;
			typename AT::t_tagint_2d_randomread _angle_atom1,_angle_atom2,_angle_atom3;
			typename AT::t_int_1d_randomread _num_dihedral;
			typename AT::t_int_2d_randomread _dihedral_type;
			typename AT::t_tagint_2d_randomread _dihedral_atom1,_dihedral_atom2,
			_dihedral_atom3,_dihedral_atom4;
			typename AT::t_int_1d_randomread _num_improper;
			typename AT::t_int_2d_randomread _improper_type;
			typename AT::t_tagint_2d_randomread _improper_atom1,_improper_atom2,
			_improper_atom3,_improper_atom4;
			typename AT::t_x_array _xw;
			typename AT::t_v_array _vw;
			typename AT::t_tagint_1d _tagw;
			typename AT::t_int_1d _typew;
			typename AT::t_int_1d _maskw;
			typename AT::t_imageint_1d _imagew;
			typename AT::t_tagint_1d _moleculew;
			typename AT::t_int_2d _nspecialw;
			typename AT::t_tagint_2d _specialw;
			typename AT::t_int_1d _num_bondw;
			typename AT::t_int_2d _bond_typew;
			typename AT::t_tagint_2d _bond_atomw;
			typename AT::t_int_1d _num_anglew;
			typename AT::t_int_2d _angle_typew;
			typename AT::t_tagint_2d _angle_atom1w,_angle_atom2w,_angle_atom3w;
			typename AT::t_int_1d _num_dihedralw;
			typename AT::t_int_2d _dihedral_typew;
			typename AT::t_tagint_2d _dihedral_atom1w,_dihedral_atom2w,
			_dihedral_atom3w,_dihedral_atom4w;
			typename AT::t_int_1d _num_improperw;
			typename AT::t_int_2d _improper_typew;
			typename AT::t_tagint_2d _improper_atom1w,_improper_atom2w,
			_improper_atom3w,_improper_atom4w;
			typename AT::t_xfloat_2d_um _buf;
			typename AT::t_int_1d_const _sendlist;
			typename AT::t_int_1d_const _copylist;
			int _nlocal,_dim;
			X_FLOAT _lo,_hi;
			size_t elements;

			AtomVecMolecularKokkos_PackExchangeFunctor(
			const AtomKokkos* atom,
			const typename AT::tdual_xfloat_2d buf,
			typename AT::tdual_int_1d sendlist,
			typename AT::tdual_int_1d copylist,int nlocal, int dim,
			X_FLOAT lo, X_FLOAT hi):
			_x(atom->k_x.view<DeviceType>()),
			_v(atom->k_v.view<DeviceType>()),
			_tag(atom->k_tag.view<DeviceType>()),
			_type(atom->k_type.view<DeviceType>()),
			_mask(atom->k_mask.view<DeviceType>()),
			_image(atom->k_image.view<DeviceType>()),
			_molecule(atom->k_molecule.view<DeviceType>()),
			_nspecial(atom->k_nspecial.view<DeviceType>()),
			_special(atom->k_special.view<DeviceType>()),
			_num_bond(atom->k_num_bond.view<DeviceType>()),
			_bond_type(atom->k_bond_type.view<DeviceType>()),
			_bond_atom(atom->k_bond_atom.view<DeviceType>()),
			_num_angle(atom->k_num_angle.view<DeviceType>()),
			_angle_type(atom->k_angle_type.view<DeviceType>()),
			_angle_atom1(atom->k_angle_atom1.view<DeviceType>()),
			_angle_atom2(atom->k_angle_atom2.view<DeviceType>()),
			_angle_atom3(atom->k_angle_atom3.view<DeviceType>()),
			_num_dihedral(atom->k_num_dihedral.view<DeviceType>()),
			_dihedral_type(atom->k_dihedral_type.view<DeviceType>()),
			_dihedral_atom1(atom->k_dihedral_atom1.view<DeviceType>()),
			_dihedral_atom2(atom->k_dihedral_atom2.view<DeviceType>()),
			_dihedral_atom3(atom->k_dihedral_atom3.view<DeviceType>()),
			_dihedral_atom4(atom->k_dihedral_atom4.view<DeviceType>()),
			_num_improper(atom->k_num_improper.view<DeviceType>()),
			_improper_type(atom->k_improper_type.view<DeviceType>()),
			_improper_atom1(atom->k_improper_atom1.view<DeviceType>()),
			_improper_atom2(atom->k_improper_atom2.view<DeviceType>()),
			_improper_atom3(atom->k_improper_atom3.view<DeviceType>()),
			_improper_atom4(atom->k_improper_atom4.view<DeviceType>()),
			_xw(atom->k_x.view<DeviceType>()),
			_vw(atom->k_v.view<DeviceType>()),
			_tagw(atom->k_tag.view<DeviceType>()),
			_typew(atom->k_type.view<DeviceType>()),
			_maskw(atom->k_mask.view<DeviceType>()),
			_imagew(atom->k_image.view<DeviceType>()),
			_moleculew(atom->k_molecule.view<DeviceType>()),
			_nspecialw(atom->k_nspecial.view<DeviceType>()),
			_specialw(atom->k_special.view<DeviceType>()),
			_num_bondw(atom->k_num_bond.view<DeviceType>()),
			_bond_typew(atom->k_bond_type.view<DeviceType>()),
			_bond_atomw(atom->k_bond_atom.view<DeviceType>()),
			_num_anglew(atom->k_num_angle.view<DeviceType>()),
			_angle_typew(atom->k_angle_type.view<DeviceType>()),
			_angle_atom1w(atom->k_angle_atom1.view<DeviceType>()),
			_angle_atom2w(atom->k_angle_atom2.view<DeviceType>()),
			_angle_atom3w(atom->k_angle_atom3.view<DeviceType>()),
			_num_dihedralw(atom->k_num_dihedral.view<DeviceType>()),
			_dihedral_typew(atom->k_dihedral_type.view<DeviceType>()),
			_dihedral_atom1w(atom->k_dihedral_atom1.view<DeviceType>()),
			_dihedral_atom2w(atom->k_dihedral_atom2.view<DeviceType>()),
			_dihedral_atom3w(atom->k_dihedral_atom3.view<DeviceType>()),
			_dihedral_atom4w(atom->k_dihedral_atom4.view<DeviceType>()),
			_num_improperw(atom->k_num_improper.view<DeviceType>()),
			_improper_typew(atom->k_improper_type.view<DeviceType>()),
			_improper_atom1w(atom->k_improper_atom1.view<DeviceType>()),
			_improper_atom2w(atom->k_improper_atom2.view<DeviceType>()),
			_improper_atom3w(atom->k_improper_atom3.view<DeviceType>()),
			_improper_atom4w(atom->k_improper_atom4.view<DeviceType>()),
			_sendlist(sendlist.template view<DeviceType>()),
			_copylist(copylist.template view<DeviceType>()),
			_nlocal(nlocal),_dim(dim),
			_lo(lo),_hi(hi){
			// 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial,
			// maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom,
			// 1 num_angle, angle_per_atom angle_type, angle_per_atom angle_atom1, angle_atom2,
			// and angle_atom3
			// 1 num_dihedral, dihedral_per_atom dihedral_type, 4*dihedral_per_atom
			// 1 num_improper, 5*improper_per_atom
			// 1 to store buffer length
			elements = 19+atom->maxspecial+2atom->bond_per_atom+4atom->angle_per_atom+
			5atom->dihedral_per_atom + 5atom->improper_per_atom;
			const int maxsendlist = (buf.template view<DeviceType>().dimension_0()*
			buf.template view<DeviceType>().dimension_1())/elements;
			buffer_view<DeviceType>(_buf,buf,maxsendlist,elements);
			}

			KOKKOS_INLINE_FUNCTION
			void operator() (const int &mysend) const {
			int k;
			const int i = _sendlist(mysend);
			_buf(mysend,0) = elements;
			int m = 1;
			_buf(mysend,m++) = _x(i,0);
			_buf(mysend,m++) = _x(i,1);
			_buf(mysend,m++) = _x(i,2);
			_buf(mysend,m++) = _v(i,0);
			_buf(mysend,m++) = _v(i,1);
			_buf(mysend,m++) = _v(i,2);
			_buf(mysend,m++) = d_ubuf(_tag(i)).d;
			_buf(mysend,m++) = d_ubuf(_type(i)).d;
			_buf(mysend,m++) = d_ubuf(_mask(i)).d;
			_buf(mysend,m++) = d_ubuf(_image(i)).d;
			_buf(mysend,m++) = d_ubuf(_molecule(i)).d;
			_buf(mysend,m++) = d_ubuf(_num_bond(i)).d;
			for (k = 0; k < _num_bond(i); k++) {
			_buf(mysend,m++) = d_ubuf(_bond_type(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_bond_atom(i,k)).d;
			}
			_buf(mysend,m++) = d_ubuf(_num_angle(i)).d;
			for (k = 0; k < _num_angle(i); k++) {
			_buf(mysend,m++) = d_ubuf(_angle_type(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_angle_atom1(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_angle_atom2(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_angle_atom3(i,k)).d;
			}
			_buf(mysend,m++) = d_ubuf(_num_dihedral(i)).d;
			for (k = 0; k < _num_dihedral(i); k++) {
			_buf(mysend,m++) = d_ubuf(_dihedral_type(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_dihedral_atom1(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_dihedral_atom2(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_dihedral_atom3(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_dihedral_atom4(i,k)).d;
			}
			_buf(mysend,m++) = d_ubuf(_num_improper(i)).d;
			for (k = 0; k < _num_improper(i); k++) {
			_buf(mysend,m++) = d_ubuf(_improper_type(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_improper_atom1(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_improper_atom2(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_improper_atom3(i,k)).d;
			_buf(mysend,m++) = d_ubuf(_improper_atom4(i,k)).d;
			}

			_buf(mysend,m++) = d_ubuf(_nspecial(i,0)).d;
			_buf(mysend,m++) = d_ubuf(_nspecial(i,1)).d;
			_buf(mysend,m++) = d_ubuf(_nspecial(i,2)).d;
			for (k = 0; k < _nspecial(i,2); k++)
			_buf(mysend,m++) = d_ubuf(_special(i,k)).d;

			const int j = _copylist(mysend);

			if(j>-1) {
			_xw(i,0) = _x(j,0);
			_xw(i,1) = _x(j,1);
			_xw(i,2) = _x(j,2);
			_vw(i,0) = _v(j,0);
			_vw(i,1) = _v(j,1);
			_vw(i,2) = _v(j,2);
			_tagw(i) = _tag(j);
			_typew(i) = _type(j);
			_maskw(i) = _mask(j);
			_imagew(i) = _image(j);
			_moleculew(i) = _molecule(j);
			_num_bondw(i) = _num_bond(j);
			for (k = 0; k < _num_bond(j); k++) {
			_bond_typew(i,k) = _bond_type(j,k);
			_bond_atomw(i,k) = _bond_atom(j,k);
			}
			_num_anglew(i) = _num_angle(j);
			for (k = 0; k < _num_angle(j); k++) {
			_angle_typew(i,k) = _angle_type(j,k);
			_angle_atom1w(i,k) = _angle_atom1(j,k);
			_angle_atom2w(i,k) = _angle_atom2(j,k);
			_angle_atom3w(i,k) = _angle_atom3(j,k);
			}
			_num_dihedralw(i) = _num_dihedral(j);
			for (k = 0; k < _num_dihedral(j); k++) {
			_dihedral_typew(i,k) = _dihedral_type(j,k);
			_dihedral_atom1w(i,k) = _dihedral_atom1(j,k);
			_dihedral_atom2w(i,k) = _dihedral_atom2(j,k);
			_dihedral_atom3w(i,k) = _dihedral_atom3(j,k);
			_dihedral_atom4w(i,k) = _dihedral_atom4(j,k);
			}
			_num_improperw(i) = _num_improper(j);
			for (k = 0; k < _num_improper(j); k++) {
			_improper_typew(i,k) = _improper_type(j,k);
			_improper_atom1w(i,k) = _improper_atom1(j,k);
			_improper_atom2w(i,k) = _improper_atom2(j,k);
			_improper_atom3w(i,k) = _improper_atom3(j,k);
			_improper_atom4w(i,k) = _improper_atom4(j,k);
			}
			_nspecialw(i,0) = _nspecial(j,0);
			_nspecialw(i,1) = _nspecial(j,1);
			_nspecialw(i,2) = _nspecial(j,2);
			for (k = 0; k < _nspecial(j,2); k++)
			_specialw(i,k) = _special(j,k);
			}
			}
			};

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

			int AtomVecMolecularKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf,
			DAT::tdual_int_1d k_sendlist,
			DAT::tdual_int_1d k_copylist,
			ExecutionSpace space,int dim,X_FLOAT lo,
			X_FLOAT hi )
			{
			const int elements = 19+atom->maxspecial+2atom->bond_per_atom+4atom->angle_per_atom+
			5atom->dihedral_per_atom + 5atom->improper_per_atom;
			if(nsend > (int) (k_buf.view<LMPHostType>().dimension_0()*
			k_buf.view<LMPHostType>().dimension_1())/elements) {
			int newsize = nsend*elements/k_buf.view<LMPHostType>().dimension_1()+1;
			k_buf.resize(newsize,k_buf.view<LMPHostType>().dimension_1());
			}
			if(space == Host) {
			AtomVecMolecularKokkos_PackExchangeFunctor<LMPHostType>
			f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
			Kokkos::parallel_for(nsend,f);
			return nsend*elements;
			} else {
			AtomVecMolecularKokkos_PackExchangeFunctor<LMPDeviceType>
			f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
			Kokkos::parallel_for(nsend,f);
			return nsend*elements;
			}
			}

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

			int AtomVecMolecularKokkos::pack_exchange(int i, double *buf)
			{
			int k;
			int m = 1;
			buf[m++] = h_x(i,0);
			buf[m++] = h_x(i,1);
			buf[m++] = h_x(i,2);
			buf[m++] = h_v(i,0);
			buf[m++] = h_v(i,1);
			buf[m++] = h_v(i,2);
			buf[m++] = ubuf(h_tag(i)).d;
			buf[m++] = ubuf(h_type(i)).d;
			buf[m++] = ubuf(h_mask(i)).d;
			buf[m++] = ubuf(h_image(i)).d;
			buf[m++] = ubuf(h_molecule(i)).d;

			buf[m++] = ubuf(h_num_bond(i)).d;
			for (k = 0; k < h_num_bond(i); k++) {
			buf[m++] = ubuf(h_bond_type(i,k)).d;
			buf[m++] = ubuf(h_bond_atom(i,k)).d;
			}
			buf[m++] = ubuf(h_num_angle(i)).d;
			for (k = 0; k < h_num_angle(i); k++) {
			buf[m++] = ubuf(h_angle_type(i,k)).d;
			buf[m++] = ubuf(h_angle_atom1(i,k)).d;
			buf[m++] = ubuf(h_angle_atom2(i,k)).d;
			buf[m++] = ubuf(h_angle_atom3(i,k)).d;
			}
			buf[m++] = ubuf(h_num_dihedral(i)).d;
			for (k = 0; k < h_num_dihedral(i); k++) {
			buf[m++] = ubuf(h_dihedral_type(i,k)).d;
			buf[m++] = ubuf(h_dihedral_atom1(i,k)).d;
			buf[m++] = ubuf(h_dihedral_atom2(i,k)).d;
			buf[m++] = ubuf(h_dihedral_atom3(i,k)).d;
			buf[m++] = ubuf(h_dihedral_atom4(i,k)).d;
			}
			buf[m++] = ubuf(h_num_improper(i)).d;
			for (k = 0; k < h_num_improper(i); k++) {
			buf[m++] = ubuf(h_improper_type(i,k)).d;
			buf[m++] = ubuf(h_improper_atom1(i,k)).d;
			buf[m++] = ubuf(h_improper_atom2(i,k)).d;
			buf[m++] = ubuf(h_improper_atom3(i,k)).d;
			buf[m++] = ubuf(h_improper_atom4(i,k)).d;
			}
			buf[m++] = ubuf(h_nspecial(i,0)).d;
			buf[m++] = ubuf(h_nspecial(i,1)).d;
			buf[m++] = ubuf(h_nspecial(i,2)).d;
			for (k = 0; k < h_nspecial(i,2); k++)
			buf[m++] = ubuf(h_special(i,k)).d;

			if (atom->nextra_grow)
			for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
			m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);

			buf[0] = m;
			return m;
			}

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

			template<class DeviceType>
			struct AtomVecMolecularKokkos_UnpackExchangeFunctor {
			typedef DeviceType device_type;
			typedef ArrayTypes<DeviceType> AT;
			typename AT::t_x_array _x;
			typename AT::t_v_array _v;
			typename AT::t_tagint_1d _tag;
			typename AT::t_int_1d _type;
			typename AT::t_int_1d _mask;
			typename AT::t_imageint_1d _image;
			typename AT::t_tagint_1d _molecule;
			typename AT::t_int_2d _nspecial;
			typename AT::t_tagint_2d _special;
			typename AT::t_int_1d _num_bond;
			typename AT::t_int_2d _bond_type;
			typename AT::t_tagint_2d _bond_atom;
			typename AT::t_int_1d _num_angle;
			typename AT::t_int_2d _angle_type;
			typename AT::t_tagint_2d _angle_atom1,_angle_atom2,_angle_atom3;
			typename AT::t_int_1d _num_dihedral;
			typename AT::t_int_2d _dihedral_type;
			typename AT::t_tagint_2d _dihedral_atom1,_dihedral_atom2,
			_dihedral_atom3,_dihedral_atom4;
			typename AT::t_int_1d _num_improper;
			typename AT::t_int_2d _improper_type;
			typename AT::t_tagint_2d _improper_atom1,_improper_atom2,
			_improper_atom3,_improper_atom4;

			typename AT::t_xfloat_2d_um _buf;
			typename AT::t_int_1d _nlocal;
			int _dim;
			X_FLOAT _lo,_hi;
			size_t elements;

			AtomVecMolecularKokkos_UnpackExchangeFunctor(
			const AtomKokkos* atom,
			const typename AT::tdual_xfloat_2d buf,
			typename AT::tdual_int_1d nlocal,
			int dim, X_FLOAT lo, X_FLOAT hi):
			_x(atom->k_x.view<DeviceType>()),
			_v(atom->k_v.view<DeviceType>()),
			_tag(atom->k_tag.view<DeviceType>()),
			_type(atom->k_type.view<DeviceType>()),
			_mask(atom->k_mask.view<DeviceType>()),
			_image(atom->k_image.view<DeviceType>()),
			_molecule(atom->k_molecule.view<DeviceType>()),
			_nspecial(atom->k_nspecial.view<DeviceType>()),
			_special(atom->k_special.view<DeviceType>()),
			_num_bond(atom->k_num_bond.view<DeviceType>()),
			_bond_type(atom->k_bond_type.view<DeviceType>()),
			_bond_atom(atom->k_bond_atom.view<DeviceType>()),
			_num_angle(atom->k_num_angle.view<DeviceType>()),
			_angle_type(atom->k_angle_type.view<DeviceType>()),
			_angle_atom1(atom->k_angle_atom1.view<DeviceType>()),
			_angle_atom2(atom->k_angle_atom2.view<DeviceType>()),
			_angle_atom3(atom->k_angle_atom3.view<DeviceType>()),
			_num_dihedral(atom->k_num_dihedral.view<DeviceType>()),
			_dihedral_type(atom->k_dihedral_type.view<DeviceType>()),
			_dihedral_atom1(atom->k_dihedral_atom1.view<DeviceType>()),
			_dihedral_atom2(atom->k_dihedral_atom2.view<DeviceType>()),
			_dihedral_atom3(atom->k_dihedral_atom3.view<DeviceType>()),
			_dihedral_atom4(atom->k_dihedral_atom4.view<DeviceType>()),
			_num_improper(atom->k_num_improper.view<DeviceType>()),
			_improper_type(atom->k_improper_type.view<DeviceType>()),
			_improper_atom1(atom->k_improper_atom1.view<DeviceType>()),
			_improper_atom2(atom->k_improper_atom2.view<DeviceType>()),
			_improper_atom3(atom->k_improper_atom3.view<DeviceType>()),
			_improper_atom4(atom->k_improper_atom4.view<DeviceType>()),
			_nlocal(nlocal.template view<DeviceType>()),_dim(dim),
			_lo(lo),_hi(hi){

			elements = 19+atom->maxspecial+2atom->bond_per_atom+4atom->angle_per_atom+
			5atom->dihedral_per_atom + 5atom->improper_per_atom;
			const int maxsendlist = (buf.template view<DeviceType>().dimension_0()*
			buf.template view<DeviceType>().dimension_1())/elements;
			buffer_view<DeviceType>(_buf,buf,maxsendlist,elements);
			}

			KOKKOS_INLINE_FUNCTION
			void operator() (const int &myrecv) const {
			X_FLOAT x = _buf(myrecv,_dim+1);
			if (x >= _lo && x < _hi) {
			int i = Kokkos::atomic_fetch_add(&_nlocal(0),1);
			int m = 1;
			_x(i,0) = _buf(myrecv,m++);
			_x(i,1) = _buf(myrecv,m++);
			_x(i,2) = _buf(myrecv,m++);
			_v(i,0) = _buf(myrecv,m++);
			_v(i,1) = _buf(myrecv,m++);
			_v(i,2) = _buf(myrecv,m++);
			_tag(i) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_type(i) = (int) d_ubuf(_buf(myrecv,m++)).i;
			_mask(i) = (int) d_ubuf(_buf(myrecv,m++)).i;
			_image(i) = (imageint) d_ubuf(_buf(myrecv,m++)).i;

			_molecule(i) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_num_bond(i) = (int) d_ubuf(_buf(myrecv,m++)).i;
			int k;
			for (k = 0; k < _num_bond(i); k++) {
			_bond_type(i,k) = (int) d_ubuf(_buf(myrecv,m++)).i;
			_bond_atom(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			}
			_num_angle(i) = (int) d_ubuf(_buf(myrecv,m++)).i;
			for (k = 0; k < _num_angle(i); k++) {
			_angle_type(i,k) = (int) d_ubuf(_buf(myrecv,m++)).i;
			_angle_atom1(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_angle_atom2(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_angle_atom3(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			}
			_num_dihedral(i) = d_ubuf(_buf(myrecv,m++)).i;
			for (k = 0; k < _num_dihedral(i); k++) {
			_dihedral_type(i,k) = (int) d_ubuf(_buf(myrecv,m++)).i;
			_dihedral_atom1(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_dihedral_atom2(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_dihedral_atom3(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_dihedral_atom4(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			}
			_num_improper(i) = (int) d_ubuf(_buf(myrecv,m++)).i;
			for (k = 0; k < (int) _num_improper(i); k++) {
			_improper_type(i,k) = (int) d_ubuf(_buf(myrecv,m++)).i;
			_improper_atom1(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_improper_atom2(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_improper_atom3(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			_improper_atom4(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			}
			_nspecial(i,0) = (int) d_ubuf(_buf(myrecv,m++)).i;
			_nspecial(i,1) = (int) d_ubuf(_buf(myrecv,m++)).i;
			_nspecial(i,2) = (int) d_ubuf(_buf(myrecv,m++)).i;
			for (k = 0; k < _nspecial(i,2); k++)
			_special(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
			}
			}
			};

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

			int AtomVecMolecularKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,
			int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
			ExecutionSpace space) {
			const size_t elements = 19+atom->maxspecial+2atom->bond_per_atom+4atom->angle_per_atom+
			5atom->dihedral_per_atom + 5atom->improper_per_atom;
			if(space == Host) {
			k_count.h_view(0) = nlocal;
			AtomVecMolecularKokkos_UnpackExchangeFunctor<LMPHostType>
			f(atomKK,k_buf,k_count,dim,lo,hi);
			Kokkos::parallel_for(nrecv/elements,f);
			return k_count.h_view(0);
			} else {
			k_count.h_view(0) = nlocal;
			k_count.modify<LMPHostType>();
			k_count.sync<LMPDeviceType>();
			AtomVecMolecularKokkos_UnpackExchangeFunctor<LMPDeviceType>
			f(atomKK,k_buf,k_count,dim,lo,hi);
			Kokkos::parallel_for(nrecv/elements,f);
			k_count.modify<LMPDeviceType>();
			k_count.sync<LMPHostType>();

			return k_count.h_view(0);
			}
			}

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

			int AtomVecMolecularKokkos::unpack_exchange(double *buf)
			{
			int nlocal = atom->nlocal;
			if (nlocal == nmax) grow(0);
			modified(Host,X_MASK \| V_MASK \| TAG_MASK \| TYPE_MASK \|
			MASK_MASK \| IMAGE_MASK \| MOLECULE_MASK \| BOND_MASK \|
			ANGLE_MASK \| DIHEDRAL_MASK \| IMPROPER_MASK \| SPECIAL_MASK);

			int k;
			int m = 1;
			h_x(nlocal,0) = buf[m++];
			h_x(nlocal,1) = buf[m++];
			h_x(nlocal,2) = buf[m++];
			h_v(nlocal,0) = buf[m++];
			h_v(nlocal,1) = buf[m++];
			h_v(nlocal,2) = buf[m++];
			h_tag(nlocal) = (tagint) ubuf(buf[m++]).i;
			h_type(nlocal) = (int) ubuf(buf[m++]).i;
			h_mask(nlocal) = (int) ubuf(buf[m++]).i;
			h_image(nlocal) = (imageint) ubuf(buf[m++]).i;
			h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i;

			h_num_bond(nlocal) = (int) ubuf(buf[m++]).i;
			for (k = 0; k < h_num_bond(nlocal); k++) {
			h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i;
			h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			}
			h_num_angle(nlocal) = (int) ubuf(buf[m++]).i;
			for (k = 0; k < h_num_angle(nlocal); k++) {
			h_angle_type(nlocal,k) = (int) ubuf(buf[m++]).i;
			h_angle_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_angle_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_angle_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			}
			h_num_dihedral(nlocal) = (int) ubuf(buf[m++]).i;
			for (k = 0; k < h_num_dihedral(nlocal); k++) {
			h_dihedral_type(nlocal,k) = (int) ubuf(buf[m++]).i;
			h_dihedral_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_dihedral_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_dihedral_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_dihedral_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			}
			h_num_improper(nlocal) = (int) ubuf(buf[m++]).i;
			for (k = 0; k < h_num_improper(nlocal); k++) {
			h_improper_type(nlocal,k) = (int) ubuf(buf[m++]).i;
			h_improper_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_improper_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_improper_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_improper_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			}
			h_nspecial(nlocal,0) = (int) ubuf(buf[m++]).i;
			h_nspecial(nlocal,1) = (int) ubuf(buf[m++]).i;
			h_nspecial(nlocal,2) = (int) ubuf(buf[m++]).i;
			for (k = 0; k < h_nspecial(nlocal,2); k++)
			h_special(nlocal,k) = (tagint) ubuf(buf[m++]).i;

			if (atom->nextra_grow)
			for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
			m += modify->fix[atom->extra_grow[iextra]]->
			unpack_exchange(nlocal,&buf[m]);

			atom->nlocal++;
			return m;
			}

			/* ----------------------------------------------------------------------
			size of restart data for all atoms owned by this proc
			include extra data stored by fixes
			------------------------------------------------------------------------- */

			int AtomVecMolecularKokkos::size_restart()
			{
			int i;

			int nlocal = atom->nlocal;
			int n = 0;
			for (i = 0; i < nlocal; i++)
			n += 16 + 2num_bond[i] + 4num_angle[i] +
			5num_dihedral[i] + 5num_improper[i];

			if (atom->nextra_restart)
			for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
			for (i = 0; i < nlocal; i++)
			n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);

			return n;
			}

			/* ----------------------------------------------------------------------
			pack atom I's data for restart file including extra quantities
			xyz must be 1st 3 values, so that read_restart can test on them
			molecular types may be negative, but write as positive
			------------------------------------------------------------------------- */

			int AtomVecMolecularKokkos::pack_restart(int i, double *buf)
			{
			sync(Host,X_MASK \| V_MASK \| TAG_MASK \| TYPE_MASK \|
			MASK_MASK \| IMAGE_MASK \| MOLECULE_MASK \| BOND_MASK \|
			ANGLE_MASK \| DIHEDRAL_MASK \| IMPROPER_MASK \| SPECIAL_MASK);

			int m = 1;
			buf[m++] = h_x(i,0);
			buf[m++] = h_x(i,1);
			buf[m++] = h_x(i,2);
			buf[m++] = ubuf(h_tag(i)).d;
			buf[m++] = ubuf(h_type(i)).d;
			buf[m++] = ubuf(h_mask(i)).d;
			buf[m++] = ubuf(h_image(i)).d;
			buf[m++] = h_v(i,0);
			buf[m++] = h_v(i,1);
			buf[m++] = h_v(i,2);

			buf[m++] = ubuf(h_molecule(i)).d;

			buf[m++] = ubuf(h_num_bond(i)).d;
			for (int k = 0; k < h_num_bond(i); k++) {
			buf[m++] = ubuf(MAX(h_bond_type(i,k),-h_bond_type(i,k))).d;
			buf[m++] = ubuf(h_bond_atom(i,k)).d;
			}

			buf[m++] = ubuf(h_num_angle(i)).d;
			for (int k = 0; k < h_num_angle(i); k++) {
			buf[m++] = ubuf(MAX(h_angle_type(i,k),-h_angle_type(i,k))).d;
			buf[m++] = ubuf(h_angle_atom1(i,k)).d;
			buf[m++] = ubuf(h_angle_atom2(i,k)).d;
			buf[m++] = ubuf(h_angle_atom3(i,k)).d;
			}

			buf[m++] = ubuf(h_num_dihedral(i)).d;
			for (int k = 0; k < h_num_dihedral(i); k++) {
			buf[m++] = ubuf(MAX(h_dihedral_type(i,k),-h_dihedral_type(i,k))).d;
			buf[m++] = ubuf(h_dihedral_atom1(i,k)).d;
			buf[m++] = ubuf(h_dihedral_atom2(i,k)).d;
			buf[m++] = ubuf(h_dihedral_atom3(i,k)).d;
			buf[m++] = ubuf(h_dihedral_atom4(i,k)).d;
			}

			buf[m++] = ubuf(h_num_improper(i)).d;
			for (int k = 0; k < h_num_improper(i); k++) {
			buf[m++] = ubuf(MAX(h_improper_type(i,k),-h_improper_type(i,k))).d;
			buf[m++] = ubuf(h_improper_atom1(i,k)).d;
			buf[m++] = ubuf(h_improper_atom2(i,k)).d;
			buf[m++] = ubuf(h_improper_atom3(i,k)).d;
			buf[m++] = ubuf(h_improper_atom4(i,k)).d;
			}

			if (atom->nextra_restart)
			for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
			m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);

			buf[0] = m;
			return m;
			}

			/* ----------------------------------------------------------------------
			unpack data for one atom from restart file including extra quantities
			------------------------------------------------------------------------- */

			int AtomVecMolecularKokkos::unpack_restart(double *buf)
			{
			int k;

			int nlocal = atom->nlocal;
			if (nlocal == nmax) {
			grow(0);
			if (atom->nextra_store)
			memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
			}

			modified(Host,X_MASK \| V_MASK \| TAG_MASK \| TYPE_MASK \|
			MASK_MASK \| IMAGE_MASK \| MOLECULE_MASK \| BOND_MASK \|
			ANGLE_MASK \| DIHEDRAL_MASK \| IMPROPER_MASK \| SPECIAL_MASK);

			int m = 1;
			h_x(nlocal,0) = buf[m++];
			h_x(nlocal,1) = buf[m++];
			h_x(nlocal,2) = buf[m++];
			h_tag(nlocal) = (tagint) ubuf(buf[m++]).i;
			h_type(nlocal) = (int) ubuf(buf[m++]).i;
			h_mask(nlocal) = (int) ubuf(buf[m++]).i;
			h_image(nlocal) = (imageint) ubuf(buf[m++]).i;
			h_v(nlocal,0) = buf[m++];
			h_v(nlocal,1) = buf[m++];
			h_v(nlocal,2) = buf[m++];

			h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i;

			h_num_bond(nlocal) = (int) ubuf(buf[m++]).i;
			for (k = 0; k < h_num_bond(nlocal); k++) {
			h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i;
			h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			}

			h_num_angle(nlocal) = (int) ubuf(buf[m++]).i;
			for (k = 0; k < h_num_angle(nlocal); k++) {
			h_angle_type(nlocal,k) = (int) ubuf(buf[m++]).i;
			h_angle_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_angle_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_angle_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			}

			h_num_dihedral(nlocal) = (int) ubuf(buf[m++]).i;
			for (k = 0; k < h_num_dihedral(nlocal); k++) {
			h_dihedral_type(nlocal,k) = (int) ubuf(buf[m++]).i;
			h_dihedral_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_dihedral_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_dihedral_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_dihedral_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			}

			h_num_improper(nlocal) = (int) ubuf(buf[m++]).i;
			for (k = 0; k < h_num_improper(nlocal); k++) {
			h_improper_type(nlocal,k) = (int) ubuf(buf[m++]).i;
			h_improper_atom1(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_improper_atom2(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_improper_atom3(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			h_improper_atom4(nlocal,k) = (tagint) ubuf(buf[m++]).i;
			}

			h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0;

			double **extra = atom->extra;
			if (atom->nextra_store) {
			int size = static_cast<int> (buf[0]) - m;
			for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
			}

			atom->nlocal++;
			return m;
			}

			/* ----------------------------------------------------------------------
			create one atom of itype at coord
			set other values to defaults
			------------------------------------------------------------------------- */

			void AtomVecMolecularKokkos::create_atom(int itype, double *coord)
			{
			int nlocal = atom->nlocal;
			if (nlocal == nmax) {
			atomKK->modified(Host,ALL_MASK);
			grow(0);
			}
			atomKK->modified(Host,ALL_MASK);

			tag[nlocal] = 0;
			type[nlocal] = itype;
			h_x(nlocal,0) = coord[0];
			h_x(nlocal,1) = coord[1];
			h_x(nlocal,2) = coord[2];
			h_mask(nlocal) = 1;
			h_image(nlocal) = ((imageint) IMGMAX << IMG2BITS) \|
			((imageint) IMGMAX << IMGBITS) \| IMGMAX;
			h_v(nlocal,0) = 0.0;
			h_v(nlocal,1) = 0.0;
			h_v(nlocal,2) = 0.0;

			h_molecule(nlocal) = 0;
			h_num_bond(nlocal) = 0;
			h_num_angle(nlocal) = 0;
			h_num_dihedral(nlocal) = 0;
			h_num_improper(nlocal) = 0;
			h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0;

			atom->nlocal++;
			}

			/* ----------------------------------------------------------------------
			unpack one line from Atoms section of data file
			initialize other atom quantities
			------------------------------------------------------------------------- */

			void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
			char **values)
			{
			int nlocal = atom->nlocal;
			if (nlocal == nmax) grow(0);
			atomKK->modified(Host,ALL_MASK);

			h_tag(nlocal) = atoi(values[0]);
			h_molecule(nlocal) = atoi(values[1]);
			h_type(nlocal) = atoi(values[2]);
			if (h_type(nlocal) <= 0 \|\| h_type(nlocal) > atom->ntypes)
			error->one(FLERR,"Invalid atom type in Atoms section of data file");

			h_x(nlocal,0) = coord[0];
			h_x(nlocal,1) = coord[1];
			h_x(nlocal,2) = coord[2];

			h_image(nlocal) = imagetmp;

			h_mask(nlocal) = 1;
			h_v(nlocal,0) = 0.0;
			h_v(nlocal,1) = 0.0;
			h_v(nlocal,2) = 0.0;
			h_num_bond(nlocal) = 0;
			h_num_angle(nlocal) = 0;
			h_num_dihedral(nlocal) = 0;
			h_num_improper(nlocal) = 0;

			atom->nlocal++;
			}

			/* ----------------------------------------------------------------------
			unpack hybrid quantities from one line in Atoms section of data file
			initialize other atom quantities for this sub-style
			------------------------------------------------------------------------- */

			int AtomVecMolecularKokkos::data_atom_hybrid(int nlocal, char **values)
			{
			h_molecule(nlocal) = atoi(values[0]);
			h_num_bond(nlocal) = 0;
			h_num_angle(nlocal) = 0;
			h_num_dihedral(nlocal) = 0;
			h_num_improper(nlocal) = 0;
			return 1;
			}

			/* ----------------------------------------------------------------------
			pack atom info for data file including 3 image flags
			------------------------------------------------------------------------- */

			void AtomVecMolecularKokkos::pack_data(double **buf)
			{
			int nlocal = atom->nlocal;
			for (int i = 0; i < nlocal; i++) {
			buf[i][0] = h_tag(i);
			buf[i][1] = h_molecule(i);
			buf[i][2] = h_type(i);
			buf[i][3] = h_x(i,0);
			buf[i][4] = h_x(i,1);
			buf[i][5] = h_x(i,2);
			buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX;
			buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX;
			buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX;
			}
			}

			/* ----------------------------------------------------------------------
			pack hybrid atom info for data file
			------------------------------------------------------------------------- */

			int AtomVecMolecularKokkos::pack_data_hybrid(int i, double *buf)
			{
			buf[0] = h_molecule(i);
			return 1;
			}

			/* ----------------------------------------------------------------------
			write atom info to data file including 3 image flags
			------------------------------------------------------------------------- */

			void AtomVecMolecularKokkos::write_data(FILE fp, int n, double *buf)
			{
			for (int i = 0; i < n; i++)
			fprintf(fp,"%d %d %d %-1.16e %-1.16e %-1.16e %d %d %d\n",
			(int) buf[i][0],(int) buf[i][1], (int) buf[i][2],
			buf[i][3],buf[i][4],buf[i][5],
			(int) buf[i][6],(int) buf[i][7],(int) buf[i][8]);
			}

			/* ----------------------------------------------------------------------
			write hybrid atom info to data file
			------------------------------------------------------------------------- */

			int AtomVecMolecularKokkos::write_data_hybrid(FILE fp, double buf)
			{
			fprintf(fp," " TAGINT_FORMAT, (tagint) (buf[0]));
			return 1;
			}

			/* ----------------------------------------------------------------------
			return # of bytes of allocated memory
			------------------------------------------------------------------------- */

			bigint AtomVecMolecularKokkos::memory_usage()
			{
			bigint bytes = 0;

			if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
			if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
			if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
			if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
			if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
			if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
			if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3);

			if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
			if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3);
			if (atom->memcheck("special"))
			bytes += memory->usage(special,nmax,atom->maxspecial);

			if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax);
			if (atom->memcheck("bond_type"))
			bytes += memory->usage(bond_type,nmax,atom->bond_per_atom);
			if (atom->memcheck("bond_atom"))
			bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom);

			if (atom->memcheck("num_angle")) bytes += memory->usage(num_angle,nmax);
			if (atom->memcheck("angle_type"))
			bytes += memory->usage(angle_type,nmax,atom->angle_per_atom);
			if (atom->memcheck("angle_atom1"))
			bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom);
			if (atom->memcheck("angle_atom2"))
			bytes += memory->usage(angle_atom2,nmax,atom->angle_per_atom);
			if (atom->memcheck("angle_atom3"))
			bytes += memory->usage(angle_atom3,nmax,atom->angle_per_atom);

			if (atom->memcheck("num_dihedral")) bytes += memory->usage(num_dihedral,nmax);
			if (atom->memcheck("dihedral_type"))
			bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom);
			if (atom->memcheck("dihedral_atom1"))
			bytes += memory->usage(dihedral_atom1,nmax,atom->dihedral_per_atom);
			if (atom->memcheck("dihedral_atom2"))
			bytes += memory->usage(dihedral_atom2,nmax,atom->dihedral_per_atom);
			if (atom->memcheck("dihedral_atom3"))
			bytes += memory->usage(dihedral_atom3,nmax,atom->dihedral_per_atom);
			if (atom->memcheck("dihedral_atom4"))
			bytes += memory->usage(dihedral_atom4,nmax,atom->dihedral_per_atom);
			if (atom->memcheck("num_improper")) bytes += memory->usage(num_improper,nmax);
			if (atom->memcheck("improper_type"))
			bytes += memory->usage(improper_type,nmax,atom->improper_per_atom);
			if (atom->memcheck("improper_atom1"))
			bytes += memory->usage(improper_atom1,nmax,atom->improper_per_atom);
			if (atom->memcheck("improper_atom2"))
			bytes += memory->usage(improper_atom2,nmax,atom->improper_per_atom);
			if (atom->memcheck("improper_atom3"))
			bytes += memory->usage(improper_atom3,nmax,atom->improper_per_atom);
			if (atom->memcheck("improper_atom4"))
			bytes += memory->usage(improper_atom4,nmax,atom->improper_per_atom);

			return bytes;
			}

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

			void AtomVecMolecularKokkos::sync(ExecutionSpace space, unsigned int mask)
			{
			if (space == Device) {
			if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
			if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
			if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
			if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
			if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
			if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
			if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
			if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
			if (mask & SPECIAL_MASK) {
			atomKK->k_nspecial.sync<LMPDeviceType>();
			atomKK->k_special.sync<LMPDeviceType>();
			}
			if (mask & BOND_MASK) {
			atomKK->k_num_bond.sync<LMPDeviceType>();
			atomKK->k_bond_type.sync<LMPDeviceType>();
			atomKK->k_bond_atom.sync<LMPDeviceType>();
			}
			if (mask & ANGLE_MASK) {
			atomKK->k_num_angle.sync<LMPDeviceType>();
			atomKK->k_angle_type.sync<LMPDeviceType>();
			atomKK->k_angle_atom1.sync<LMPDeviceType>();
			atomKK->k_angle_atom2.sync<LMPDeviceType>();
			atomKK->k_angle_atom3.sync<LMPDeviceType>();
			}
			if (mask & DIHEDRAL_MASK) {
			atomKK->k_num_dihedral.sync<LMPDeviceType>();
			atomKK->k_dihedral_type.sync<LMPDeviceType>();
			atomKK->k_dihedral_atom1.sync<LMPDeviceType>();
			atomKK->k_dihedral_atom2.sync<LMPDeviceType>();
			atomKK->k_dihedral_atom3.sync<LMPDeviceType>();
			atomKK->k_dihedral_atom4.sync<LMPDeviceType>();
			}
			if (mask & IMPROPER_MASK) {
			atomKK->k_num_improper.sync<LMPDeviceType>();
			atomKK->k_improper_type.sync<LMPDeviceType>();
			atomKK->k_improper_atom1.sync<LMPDeviceType>();
			atomKK->k_improper_atom2.sync<LMPDeviceType>();
			atomKK->k_improper_atom3.sync<LMPDeviceType>();
			atomKK->k_improper_atom4.sync<LMPDeviceType>();
			}
			} else {
			if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
			if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
			if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
			if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
			if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
			if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
			if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
			if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
			if (mask & SPECIAL_MASK) {
			atomKK->k_nspecial.sync<LMPHostType>();
			atomKK->k_special.sync<LMPHostType>();
			}
			if (mask & BOND_MASK) {
			atomKK->k_num_bond.sync<LMPHostType>();
			atomKK->k_bond_type.sync<LMPHostType>();
			atomKK->k_bond_atom.sync<LMPHostType>();
			}
			if (mask & ANGLE_MASK) {
			atomKK->k_num_angle.sync<LMPHostType>();
			atomKK->k_angle_type.sync<LMPHostType>();
			atomKK->k_angle_atom1.sync<LMPHostType>();
			atomKK->k_angle_atom2.sync<LMPHostType>();
			atomKK->k_angle_atom3.sync<LMPHostType>();
			}
			if (mask & DIHEDRAL_MASK) {
			atomKK->k_num_dihedral.sync<LMPHostType>();
			atomKK->k_dihedral_type.sync<LMPHostType>();
			atomKK->k_dihedral_atom1.sync<LMPHostType>();
			atomKK->k_dihedral_atom2.sync<LMPHostType>();
			atomKK->k_dihedral_atom3.sync<LMPHostType>();
			atomKK->k_dihedral_atom4.sync<LMPHostType>();
			}
			if (mask & IMPROPER_MASK) {
			atomKK->k_num_improper.sync<LMPHostType>();
			atomKK->k_improper_type.sync<LMPHostType>();
			atomKK->k_improper_atom1.sync<LMPHostType>();
			atomKK->k_improper_atom2.sync<LMPHostType>();
			atomKK->k_improper_atom3.sync<LMPHostType>();
			atomKK->k_improper_atom4.sync<LMPHostType>();
			}
			}
			}

			void AtomVecMolecularKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask)
			{
			if (space == Device) {
			if ((mask & X_MASK) && atomKK->k_x.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_x_array>(atomKK->k_x,space);
			if ((mask & V_MASK) && atomKK->k_v.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_v_array>(atomKK->k_v,space);
			if ((mask & F_MASK) && atomKK->k_f.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_f_array>(atomKK->k_f,space);
			if ((mask & TAG_MASK) && atomKK->k_tag.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_1d>(atomKK->k_tag,space);
			if ((mask & TYPE_MASK) && atomKK->k_type.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_type,space);
			if ((mask & MASK_MASK) && atomKK->k_mask.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_mask,space);
			if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_imageint_1d>(atomKK->k_image,space);
			if ((mask & MOLECULE_MASK) && atomKK->k_molecule.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_1d>(atomKK->k_molecule,space);
			if (mask & SPECIAL_MASK) {
			if (atomKK->k_nspecial.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_nspecial,space);
			if (atomKK->k_special.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_special,space);
			}
			if (mask & BOND_MASK) {
			if (atomKK->k_num_bond.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_bond,space);
			if (atomKK->k_bond_type.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_bond_type,space);
			if (atomKK->k_bond_atom.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_bond_atom,space);
			}
			if (mask & ANGLE_MASK) {
			if (atomKK->k_num_angle.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_angle,space);
			if (atomKK->k_angle_type.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_angle_type,space);
			if (atomKK->k_angle_atom1.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_angle_atom1,space);
			if (atomKK->k_angle_atom2.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_angle_atom2,space);
			if (atomKK->k_angle_atom3.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_angle_atom3,space);
			}
			if (mask & DIHEDRAL_MASK) {
			if (atomKK->k_num_dihedral.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_dihedral,space);
			if (atomKK->k_dihedral_type.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_dihedral_type,space);
			if (atomKK->k_dihedral_atom1.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_dihedral_atom1,space);
			if (atomKK->k_dihedral_atom2.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_dihedral_atom2,space);
			if (atomKK->k_dihedral_atom3.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_dihedral_atom3,space);
			}
			if (mask & IMPROPER_MASK) {
			if (atomKK->k_num_improper.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_improper,space);
			if (atomKK->k_improper_type.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_improper_type,space);
			if (atomKK->k_improper_atom1.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_improper_atom1,space);
			if (atomKK->k_improper_atom2.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_improper_atom2,space);
			if (atomKK->k_improper_atom3.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_improper_atom3,space);
			if (atomKK->k_improper_atom4.need_sync<LMPDeviceType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_improper_atom4,space);
			}
			} else {
			if ((mask & X_MASK) && atomKK->k_x.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_x_array>(atomKK->k_x,space);
			if ((mask & V_MASK) && atomKK->k_v.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_v_array>(atomKK->k_v,space);
			if ((mask & F_MASK) && atomKK->k_f.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_f_array>(atomKK->k_f,space);
			if ((mask & TAG_MASK) && atomKK->k_tag.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_1d>(atomKK->k_tag,space);
			if ((mask & TYPE_MASK) && atomKK->k_type.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_type,space);
			if ((mask & MASK_MASK) && atomKK->k_mask.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_mask,space);
			if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_imageint_1d>(atomKK->k_image,space);
			if ((mask & MOLECULE_MASK) && atomKK->k_molecule.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_1d>(atomKK->k_molecule,space);
			if (mask & SPECIAL_MASK) {
			if (atomKK->k_nspecial.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_nspecial,space);
			if (atomKK->k_special.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_special,space);
			}
			if (mask & BOND_MASK) {
			if (atomKK->k_num_bond.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_bond,space);
			if (atomKK->k_bond_type.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_bond_type,space);
			if (atomKK->k_bond_atom.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_bond_atom,space);
			}
			if (mask & ANGLE_MASK) {
			if (atomKK->k_num_angle.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_angle,space);
			if (atomKK->k_angle_type.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_angle_type,space);
			if (atomKK->k_angle_atom1.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_angle_atom1,space);
			if (atomKK->k_angle_atom2.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_angle_atom2,space);
			if (atomKK->k_angle_atom3.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_angle_atom3,space);
			}
			if (mask & DIHEDRAL_MASK) {
			if (atomKK->k_num_dihedral.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_dihedral,space);
			if (atomKK->k_dihedral_type.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_dihedral_type,space);
			if (atomKK->k_dihedral_atom1.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_dihedral_atom1,space);
			if (atomKK->k_dihedral_atom2.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_dihedral_atom2,space);
			if (atomKK->k_dihedral_atom3.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_dihedral_atom3,space);
			if (atomKK->k_dihedral_atom4.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_dihedral_atom4,space);
			}
			if (mask & IMPROPER_MASK) {
			if (atomKK->k_num_improper.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_improper,space);
			if (atomKK->k_improper_type.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_int_2d>(atomKK->k_improper_type,space);
			if (atomKK->k_improper_atom1.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_improper_atom1,space);
			if (atomKK->k_improper_atom2.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_improper_atom2,space);
			if (atomKK->k_improper_atom3.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_improper_atom3,space);
			if (atomKK->k_improper_atom4.need_sync<LMPHostType>())
			perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_improper_atom4,space);
			}
			}
			}

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

			void AtomVecMolecularKokkos::modified(ExecutionSpace space, unsigned int mask)
			{
			if (space == Device) {
			if (mask & X_MASK) atomKK->k_x.modify<LMPDeviceType>();
			if (mask & V_MASK) atomKK->k_v.modify<LMPDeviceType>();
			if (mask & F_MASK) atomKK->k_f.modify<LMPDeviceType>();
			if (mask & TAG_MASK) atomKK->k_tag.modify<LMPDeviceType>();
			if (mask & TYPE_MASK) atomKK->k_type.modify<LMPDeviceType>();
			if (mask & MASK_MASK) atomKK->k_mask.modify<LMPDeviceType>();
			if (mask & IMAGE_MASK) atomKK->k_image.modify<LMPDeviceType>();
			if (mask & MOLECULE_MASK) atomKK->k_molecule.modify<LMPDeviceType>();
			if (mask & SPECIAL_MASK) {
			atomKK->k_nspecial.modify<LMPDeviceType>();
			atomKK->k_special.modify<LMPDeviceType>();
			}
			if (mask & BOND_MASK) {
			atomKK->k_num_bond.modify<LMPDeviceType>();
			atomKK->k_bond_type.modify<LMPDeviceType>();
			atomKK->k_bond_atom.modify<LMPDeviceType>();
			}
			if (mask & ANGLE_MASK) {
			atomKK->k_num_angle.modify<LMPDeviceType>();
			atomKK->k_angle_type.modify<LMPDeviceType>();
			atomKK->k_angle_atom1.modify<LMPDeviceType>();
			atomKK->k_angle_atom2.modify<LMPDeviceType>();
			atomKK->k_angle_atom3.modify<LMPDeviceType>();
			}
			if (mask & DIHEDRAL_MASK) {
			atomKK->k_num_dihedral.modify<LMPDeviceType>();
			atomKK->k_dihedral_type.modify<LMPDeviceType>();
			atomKK->k_dihedral_atom1.modify<LMPDeviceType>();
			atomKK->k_dihedral_atom2.modify<LMPDeviceType>();
			atomKK->k_dihedral_atom3.modify<LMPDeviceType>();
			atomKK->k_dihedral_atom4.modify<LMPDeviceType>();
			}
			if (mask & IMPROPER_MASK) {
			atomKK->k_num_improper.modify<LMPDeviceType>();
			atomKK->k_improper_type.modify<LMPDeviceType>();
			atomKK->k_improper_atom1.modify<LMPDeviceType>();
			atomKK->k_improper_atom2.modify<LMPDeviceType>();
			atomKK->k_improper_atom3.modify<LMPDeviceType>();
			atomKK->k_improper_atom4.modify<LMPDeviceType>();
			}
			} else {
			if (mask & X_MASK) atomKK->k_x.modify<LMPHostType>();
			if (mask & V_MASK) atomKK->k_v.modify<LMPHostType>();
			if (mask & F_MASK) atomKK->k_f.modify<LMPHostType>();
			if (mask & TAG_MASK) atomKK->k_tag.modify<LMPHostType>();
			if (mask & TYPE_MASK) atomKK->k_type.modify<LMPHostType>();
			if (mask & MASK_MASK) atomKK->k_mask.modify<LMPHostType>();
			if (mask & IMAGE_MASK) atomKK->k_image.modify<LMPHostType>();
			if (mask & MOLECULE_MASK) atomKK->k_molecule.modify<LMPHostType>();
			if (mask & SPECIAL_MASK) {
			atomKK->k_nspecial.modify<LMPHostType>();
			atomKK->k_special.modify<LMPHostType>();
			}
			if (mask & BOND_MASK) {
			atomKK->k_num_bond.modify<LMPHostType>();
			atomKK->k_bond_type.modify<LMPHostType>();
			atomKK->k_bond_atom.modify<LMPHostType>();
			}
			if (mask & ANGLE_MASK) {
			atomKK->k_num_angle.modify<LMPHostType>();
			atomKK->k_angle_type.modify<LMPHostType>();
			atomKK->k_angle_atom1.modify<LMPHostType>();
			atomKK->k_angle_atom2.modify<LMPHostType>();
			atomKK->k_angle_atom3.modify<LMPHostType>();
			}
			if (mask & DIHEDRAL_MASK) {
			atomKK->k_num_dihedral.modify<LMPHostType>();
			atomKK->k_dihedral_type.modify<LMPHostType>();
			atomKK->k_dihedral_atom1.modify<LMPHostType>();
			atomKK->k_dihedral_atom2.modify<LMPHostType>();
			atomKK->k_dihedral_atom3.modify<LMPHostType>();
			atomKK->k_dihedral_atom4.modify<LMPHostType>();
			}
			if (mask & IMPROPER_MASK) {
			atomKK->k_num_improper.modify<LMPHostType>();
			atomKK->k_improper_type.modify<LMPHostType>();
			atomKK->k_improper_atom1.modify<LMPHostType>();
			atomKK->k_improper_atom2.modify<LMPHostType>();
			atomKK->k_improper_atom3.modify<LMPHostType>();
			atomKK->k_improper_atom4.modify<LMPHostType>();
			}
			}
			}

lammps/src/KOKKOS/atom_vec_molecular_kokkos.cpp2fe1d1b90451master

atom_vec_molecular_kokkos.cppView Options

lammps/src/KOKKOS/atom_vec_molecular_kokkos.cpp
2fe1d1b90451master

atom_vec_molecular_kokkos.cpp
View Options