pair_lj_charmm_coul_charmm_kokkos.cpp
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pair_lj_charmm_coul_charmm_kokkos.cpp
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	/* ----------------------------------------------------------------------
	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.
	------------------------------------------------------------------------- */

	/* ----------------------------------------------------------------------
	Contributing author: Ray Shan (SNL)
	------------------------------------------------------------------------- */

	#include <math.h>
	#include <stdio.h>
	#include <stdlib.h>
	#include <string.h>
	#include "pair_lj_charmm_coul_charmm_kokkos.h"
	#include "kokkos.h"
	#include "atom_kokkos.h"
	#include "comm.h"
	#include "force.h"
	#include "neighbor.h"
	#include "neigh_list.h"
	#include "neigh_request.h"
	#include "update.h"
	#include "integrate.h"
	#include "respa.h"
	#include "math_const.h"
	#include "memory.h"
	#include "error.h"
	#include "atom_masks.h"

	using namespace LAMMPS_NS;
	using namespace MathConst;

	#define KOKKOS_CUDA_MAX_THREADS 256
	#define KOKKOS_CUDA_MIN_BLOCKS 8


	#define EWALD_F 1.12837917
	#define EWALD_P 0.3275911
	#define A1 0.254829592
	#define A2 -0.284496736
	#define A3 1.421413741
	#define A4 -1.453152027
	#define A5 1.061405429

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

	template<class DeviceType>
	PairLJCharmmCoulCharmmKokkos<DeviceType>::PairLJCharmmCoulCharmmKokkos(LAMMPS *lmp):PairLJCharmmCoulCharmm(lmp)
	{
	respa_enable = 0;

	atomKK = (AtomKokkos *) atom;
	execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
	datamask_read = X_MASK \| F_MASK \| TYPE_MASK \| Q_MASK \| ENERGY_MASK \| VIRIAL_MASK;
	datamask_modify = F_MASK \| ENERGY_MASK \| VIRIAL_MASK;
	cutsq = NULL;
	cut_ljsq = 0.0;
	cut_coulsq = 0.0;

	}

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

	template<class DeviceType>
	PairLJCharmmCoulCharmmKokkos<DeviceType>::~PairLJCharmmCoulCharmmKokkos()
	{
	if (!copymode) {
	memory->destroy_kokkos(k_eatom,eatom);
	memory->destroy_kokkos(k_vatom,vatom);
	k_cutsq = DAT::tdual_ffloat_2d();
	k_cut_ljsq = DAT::tdual_ffloat_2d();
	k_cut_coulsq = DAT::tdual_ffloat_2d();
	memory->sfree(cutsq);
	//memory->sfree(cut_ljsq);
	//memory->sfree(cut_coulsq);
	eatom = NULL;
	vatom = NULL;
	cutsq = NULL;
	cut_ljsq = 0.0;
	cut_coulsq = 0.0;
	}
	}

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

	template<class DeviceType>
	void PairLJCharmmCoulCharmmKokkos<DeviceType>::cleanup_copy() {
	// WHY needed: this prevents parent copy from deallocating any arrays
	allocated = 0;
	cutsq = NULL;
	cut_ljsq = 0.0;
	eatom = NULL;
	vatom = NULL;
	ftable = NULL;
	}

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

	template<class DeviceType>
	void PairLJCharmmCoulCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
	{
	eflag = eflag_in;
	vflag = vflag_in;

	if (neighflag == FULL \|\| neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;

	if (eflag \|\| vflag) ev_setup(eflag,vflag);
	else evflag = vflag_fdotr = 0;

	atomKK->sync(execution_space,datamask_read);
	k_cutsq.template sync<DeviceType>();
	k_cut_ljsq.template sync<DeviceType>();
	k_cut_coulsq.template sync<DeviceType>();
	k_params.template sync<DeviceType>();
	if (eflag \|\| vflag) atomKK->modified(execution_space,datamask_modify);
	else atomKK->modified(execution_space,F_MASK);

	x = atomKK->k_x.view<DeviceType>();
	c_x = atomKK->k_x.view<DeviceType>();
	f = atomKK->k_f.view<DeviceType>();
	q = atomKK->k_q.view<DeviceType>();
	type = atomKK->k_type.view<DeviceType>();
	nlocal = atom->nlocal;
	nall = atom->nlocal + atom->nghost;
	special_lj[0] = force->special_lj[0];
	special_lj[1] = force->special_lj[1];
	special_lj[2] = force->special_lj[2];
	special_lj[3] = force->special_lj[3];
	special_coul[0] = force->special_coul[0];
	special_coul[1] = force->special_coul[1];
	special_coul[2] = force->special_coul[2];
	special_coul[3] = force->special_coul[3];
	qqrd2e = force->qqrd2e;
	newton_pair = force->newton_pair;

	// loop over neighbors of my atoms

	copymode = 1;

	EV_FLOAT ev;
	if(ncoultablebits)
	ev = pair_compute<PairLJCharmmCoulCharmmKokkos<DeviceType>,CoulLongTable<1> >
	(this,(NeighListKokkos<DeviceType>*)list);
	else
	ev = pair_compute<PairLJCharmmCoulCharmmKokkos<DeviceType>,CoulLongTable<0> >
	(this,(NeighListKokkos<DeviceType>*)list);


	DeviceType::fence();

	if (eflag) {
	eng_vdwl += ev.evdwl;
	eng_coul += ev.ecoul;
	}
	if (vflag_global) {
	virial[0] += ev.v[0];
	virial[1] += ev.v[1];
	virial[2] += ev.v[2];
	virial[3] += ev.v[3];
	virial[4] += ev.v[4];
	virial[5] += ev.v[5];
	}

	if (vflag_fdotr) pair_virial_fdotr_compute(this);

	copymode = 0;
	}

	/* ----------------------------------------------------------------------
	compute LJ CHARMM pair force between atoms i and j
	---------------------------------------------------------------------- */
	template<class DeviceType>
	template<bool STACKPARAMS, class Specialisation>
	KOKKOS_INLINE_FUNCTION
	F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
	compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
	const int& itype, const int& jtype) const {
	const F_FLOAT r2inv = 1.0/rsq;
	const F_FLOAT r6inv = r2invr2invr2inv;
	F_FLOAT forcelj, switch1, switch2, englj;

	forcelj = r6inv *
	((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
	(STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));

	if (rsq > cut_lj_innersq) {
	switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
	(cut_ljsq + 2.0rsq - 3.0cut_lj_innersq) / denom_lj;
	switch2 = 12.0rsq (cut_ljsq-rsq) * (rsq-cut_lj_innersq) / denom_lj;
	englj = r6inv *
	((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
	(STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));
	forcelj = forceljswitch1 + engljswitch2;
	}

	return forcelj*r2inv;
	}

	/* ----------------------------------------------------------------------
	compute LJ CHARMM pair potential energy between atoms i and j
	---------------------------------------------------------------------- */
	template<class DeviceType>
	template<bool STACKPARAMS, class Specialisation>
	KOKKOS_INLINE_FUNCTION
	F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
	compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
	const int& itype, const int& jtype) const {
	const F_FLOAT r2inv = 1.0/rsq;
	const F_FLOAT r6inv = r2invr2invr2inv;
	F_FLOAT englj, switch1;

	englj = r6inv *
	((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
	(STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));

	if (rsq > cut_lj_innersq) {
	switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
	(cut_ljsq + 2.0rsq - 3.0cut_lj_innersq) / denom_lj;
	englj *= switch1;
	}

	return englj;

	}

	/* ----------------------------------------------------------------------
	compute coulomb pair force between atoms i and j
	---------------------------------------------------------------------- */
	template<class DeviceType>
	template<bool STACKPARAMS, class Specialisation>
	KOKKOS_INLINE_FUNCTION
	F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
	compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
	const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {

	const F_FLOAT r2inv = 1.0/rsq;
	const F_FLOAT rinv = sqrt(r2inv);
	F_FLOAT forcecoul, switch1, switch2;

	forcecoul = qqrd2eqtmpq(j) *rinv;

	if (rsq > cut_coul_innersq) {
	switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
	(cut_coulsq + 2.0rsq - 3.0cut_coul_innersq) / denom_coul;
	switch2 = 12.0rsq (cut_coulsq-rsq) * (rsq-cut_coul_innersq) / denom_coul;
	forcecoul *= switch1 + switch2;
	}

	return forcecoul * r2inv * factor_coul;

	}

	/* ----------------------------------------------------------------------
	compute coulomb pair potential energy between atoms i and j
	---------------------------------------------------------------------- */
	template<class DeviceType>
	template<bool STACKPARAMS, class Specialisation>
	KOKKOS_INLINE_FUNCTION
	F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
	compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
	const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {

	const F_FLOAT r2inv = 1.0/rsq;
	const F_FLOAT rinv = sqrt(r2inv);
	F_FLOAT ecoul, switch1;

	ecoul = qqrd2e * qtmp * q(j) * rinv;
	if (rsq > cut_coul_innersq) {
	switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
	(cut_coulsq + 2.0rsq - 3.0cut_coul_innersq) /
	denom_coul;
	ecoul *= switch1;
	}

	return ecoul * factor_coul;

	}

	/* ----------------------------------------------------------------------
	allocate all arrays
	------------------------------------------------------------------------- */

	template<class DeviceType>
	void PairLJCharmmCoulCharmmKokkos<DeviceType>::allocate()
	{
	PairLJCharmmCoulCharmm::allocate();

	int n = atom->ntypes;

	memory->destroy(cutsq);
	memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
	d_cutsq = k_cutsq.template view<DeviceType>();

	//memory->destroy(cut_ljsq);
	memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
	d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();

	memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
	d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();

	k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulCharmm::params",n+1,n+1);
	params = k_params.d_view;
	}

	template<class DeviceType>
	void PairLJCharmmCoulCharmmKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
	{
	Pair::init_tables(cut_coul,cut_respa);

	typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
	typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;

	int ntable = 1;
	for (int i = 0; i < ncoultablebits; i++) ntable *= 2;


	// Copy rtable and drtable
	{
	host_table_type h_table("HostTable",ntable);
	table_type d_table("DeviceTable",ntable);
	for(int i = 0; i < ntable; i++) {
	h_table(i) = rtable[i];
	}
	Kokkos::deep_copy(d_table,h_table);
	d_rtable = d_table;
	}

	{
	host_table_type h_table("HostTable",ntable);
	table_type d_table("DeviceTable",ntable);
	for(int i = 0; i < ntable; i++) {
	h_table(i) = drtable[i];
	}
	Kokkos::deep_copy(d_table,h_table);
	d_drtable = d_table;
	}

	{
	host_table_type h_table("HostTable",ntable);
	table_type d_table("DeviceTable",ntable);

	// Copy ftable and dftable
	for(int i = 0; i < ntable; i++) {
	h_table(i) = ftable[i];
	}
	Kokkos::deep_copy(d_table,h_table);
	d_ftable = d_table;
	}

	{
	host_table_type h_table("HostTable",ntable);
	table_type d_table("DeviceTable",ntable);

	for(int i = 0; i < ntable; i++) {
	h_table(i) = dftable[i];
	}
	Kokkos::deep_copy(d_table,h_table);
	d_dftable = d_table;
	}

	{
	host_table_type h_table("HostTable",ntable);
	table_type d_table("DeviceTable",ntable);

	// Copy ctable and dctable
	for(int i = 0; i < ntable; i++) {
	h_table(i) = ctable[i];
	}
	Kokkos::deep_copy(d_table,h_table);
	d_ctable = d_table;
	}

	{
	host_table_type h_table("HostTable",ntable);
	table_type d_table("DeviceTable",ntable);

	for(int i = 0; i < ntable; i++) {
	h_table(i) = dctable[i];
	}
	Kokkos::deep_copy(d_table,h_table);
	d_dctable = d_table;
	}

	{
	host_table_type h_table("HostTable",ntable);
	table_type d_table("DeviceTable",ntable);

	// Copy etable and detable
	for(int i = 0; i < ntable; i++) {
	h_table(i) = etable[i];
	}
	Kokkos::deep_copy(d_table,h_table);
	d_etable = d_table;
	}

	{
	host_table_type h_table("HostTable",ntable);
	table_type d_table("DeviceTable",ntable);

	for(int i = 0; i < ntable; i++) {
	h_table(i) = detable[i];
	}
	Kokkos::deep_copy(d_table,h_table);
	d_detable = d_table;
	}
	}


	/* ----------------------------------------------------------------------
	global settings
	------------------------------------------------------------------------- */

	template<class DeviceType>
	void PairLJCharmmCoulCharmmKokkos<DeviceType>::settings(int narg, char **arg)
	{
	if (narg > 2) error->all(FLERR,"Illegal pair_style command");

	PairLJCharmmCoulCharmm::settings(narg,arg);
	}

	/* ----------------------------------------------------------------------
	init specific to this pair style
	------------------------------------------------------------------------- */

	template<class DeviceType>
	void PairLJCharmmCoulCharmmKokkos<DeviceType>::init_style()
	{
	PairLJCharmmCoulCharmm::init_style();

	// error if rRESPA with inner levels

	if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
	int respa = 0;
	if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
	if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
	if (respa)
	error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
	}

	// irequest = neigh request made by parent class

	neighflag = lmp->kokkos->neighflag;
	int irequest = neighbor->nrequest - 1;

	neighbor->requests[irequest]->
	kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
	!Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
	neighbor->requests[irequest]->
	kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;

	if (neighflag == FULL) {
	neighbor->requests[irequest]->full = 1;
	neighbor->requests[irequest]->half = 0;
	neighbor->requests[irequest]->full_cluster = 0;
	} else if (neighflag == HALF \|\| neighflag == HALFTHREAD) {
	neighbor->requests[irequest]->full = 0;
	neighbor->requests[irequest]->half = 1;
	neighbor->requests[irequest]->full_cluster = 0;
	} else {
	error->all(FLERR,"Cannot use chosen neighbor list style with lj/charmm/coul/charmm/kk");
	}
	}

	/* ----------------------------------------------------------------------
	init for one type pair i,j and corresponding j,i
	------------------------------------------------------------------------- */

	template<class DeviceType>
	double PairLJCharmmCoulCharmmKokkos<DeviceType>::init_one(int i, int j)
	{
	double cutone = PairLJCharmmCoulCharmm::init_one(i,j);
	double cut_ljsqm = cut_ljsq;
	double cut_coulsqm = cut_coulsq;

	k_params.h_view(i,j).lj1 = lj1[i][j];
	k_params.h_view(i,j).lj2 = lj2[i][j];
	k_params.h_view(i,j).lj3 = lj3[i][j];
	k_params.h_view(i,j).lj4 = lj4[i][j];
	//k_params.h_view(i,j).offset = offset[i][j];
	k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
	k_params.h_view(i,j).cut_coulsq = cut_coulsqm;

	k_params.h_view(j,i) = k_params.h_view(i,j);
	if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
	m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
	m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
	m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
	m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
	}

	k_cutsq.h_view(i,j) = cutone*cutone;
	k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j);
	k_cutsq.template modify<LMPHostType>();
	k_cut_ljsq.h_view(i,j) = cut_ljsqm;
	k_cut_ljsq.h_view(j,i) = k_cut_ljsq.h_view(i,j);
	k_cut_ljsq.template modify<LMPHostType>();
	k_cut_coulsq.h_view(i,j) = cut_coulsqm;
	k_cut_coulsq.h_view(j,i) = k_cut_coulsq.h_view(i,j);
	k_cut_coulsq.template modify<LMPHostType>();
	k_params.template modify<LMPHostType>();

	return cutone;
	}



	template class PairLJCharmmCoulCharmmKokkos<LMPDeviceType>;
	#ifdef KOKKOS_HAVE_CUDA
	template class PairLJCharmmCoulCharmmKokkos<LMPHostType>;
	#endif

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