lal_tersoff.cpp
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Created: Fri, May 10, 07:53

lal_tersoff.cpp
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	/***************************************************************************
	tersoff.cpp
	-------------------
	Trung Dac Nguyen

	Class for acceleration of the tersoff pair style.

	__________________________________________________________________________
	This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
	__________________________________________________________________________

	begin : Thu April 17, 2014
	email : ndactrung@gmail.com
	***************************************************************************/

	#if defined(USE_OPENCL)
	#include "tersoff_cl.h"
	#elif defined(USE_CUDART)
	const char *tersoff=0;
	#else
	#include "tersoff_cubin.h"
	#endif

	#include "lal_tersoff.h"
	#include <cassert>
	using namespace LAMMPS_AL;
	#define TersoffT Tersoff<numtyp, acctyp>

	extern Device<PRECISION,ACC_PRECISION> device;

	template <class numtyp, class acctyp>
	TersoffT::Tersoff() : BaseThree<numtyp,acctyp>(), _allocated(false) {
	}

	template <class numtyp, class acctyp>
	TersoffT::~Tersoff() {
	clear();
	}

	template <class numtyp, class acctyp>
	int TersoffT::bytes_per_atom(const int max_nbors) const {
	return this->bytes_per_atom_atomic(max_nbors);
	}

	template <class numtyp, class acctyp>
	int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
	const double cell_size, const double gpu_split, FILE *_screen,
	int* host_map, const int nelements, int*** host_elem2param, const int nparams,
	const double* lam1, const double* lam2, const double* lam3,const double* powermint,
	const double* biga, const double* bigb, const double* bigr, const double* bigd,
	const double* c1, const double* c2, const double* c3, const double* c4,
	const double* c, const double* d, const double* h, const double* gamma,
	const double* beta, const double* powern, const double* host_cutsq)
	{
	int success;
	success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
	_screen,tersoff,"k_tersoff_repulsive",
	"k_tersoff_three_center", "k_tersoff_three_end",
	"k_tersoff_short_nbor");
	if (success!=0)
	return success;

	int ef_nall=nall;
	if (ef_nall==0)
	ef_nall=2000;
	_zetaij.alloc(ef_nallmax_nbors,(this->ucl_device),UCL_READ_WRITE);

	k_zeta.set_function(*(this->pair_program),"k_tersoff_zeta");

	// If atom type constants fit in shared memory use fast kernel
	int lj_types=ntypes;
	shared_types=false;
	int max_shared_types=this->device->max_shared_types();
	if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
	lj_types=max_shared_types;
	shared_types=true;
	}
	_lj_types=lj_types;

	_nparams = nparams;
	_nelements = nelements;

	UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
	UCL_WRITE_ONLY);

	for (int i=0; i<nparams; i++) {
	dview[i].x=(numtyp)0;
	dview[i].y=(numtyp)0;
	dview[i].z=(numtyp)0;
	dview[i].w=(numtyp)0;
	}

	// pack coefficients into arrays
	ts1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);

	for (int i=0; i<nparams; i++) {
	dview[i].x=static_cast<numtyp>(lam1[i]);
	dview[i].y=static_cast<numtyp>(lam2[i]);
	dview[i].z=static_cast<numtyp>(lam3[i]);
	dview[i].w=static_cast<numtyp>(powermint[i]);
	}

	ucl_copy(ts1,dview,false);
	ts1_tex.get_texture(*(this->pair_program),"ts1_tex");
	ts1_tex.bind_float(ts1,4);

	ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);

	for (int i=0; i<nparams; i++) {
	dview[i].x=static_cast<numtyp>(biga[i]);
	dview[i].y=static_cast<numtyp>(bigb[i]);
	dview[i].z=static_cast<numtyp>(bigr[i]);
	dview[i].w=static_cast<numtyp>(bigd[i]);
	}

	ucl_copy(ts2,dview,false);
	ts2_tex.get_texture(*(this->pair_program),"ts2_tex");
	ts2_tex.bind_float(ts2,4);

	ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);

	for (int i=0; i<nparams; i++) {
	dview[i].x=static_cast<numtyp>(c1[i]);
	dview[i].y=static_cast<numtyp>(c2[i]);
	dview[i].z=static_cast<numtyp>(c3[i]);
	dview[i].w=static_cast<numtyp>(c4[i]);
	}

	ucl_copy(ts3,dview,false);
	ts3_tex.get_texture(*(this->pair_program),"ts3_tex");
	ts3_tex.bind_float(ts3,4);

	ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);

	for (int i=0; i<nparams; i++) {
	dview[i].x=static_cast<numtyp>(c[i]);
	dview[i].y=static_cast<numtyp>(d[i]);
	dview[i].z=static_cast<numtyp>(h[i]);
	dview[i].w=static_cast<numtyp>(gamma[i]);
	}

	ucl_copy(ts4,dview,false);
	ts4_tex.get_texture(*(this->pair_program),"ts4_tex");
	ts4_tex.bind_float(ts4,4);

	ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);

	for (int i=0; i<nparams; i++) {
	dview[i].x=static_cast<numtyp>(beta[i]);
	dview[i].y=static_cast<numtyp>(powern[i]);
	dview[i].z=(numtyp)0;
	dview[i].w=(numtyp)0;
	}

	ucl_copy(ts5,dview,false);
	ts5_tex.get_texture(*(this->pair_program),"ts5_tex");
	ts5_tex.bind_float(ts5,4);

	UCL_H_Vec<numtyp> cutsq_view(nparams,*(this->ucl_device),
	UCL_WRITE_ONLY);
	double cutsqmax = 0.0;
	for (int i=0; i<nparams; i++) {
	cutsq_view[i]=static_cast<numtyp>(host_cutsq[i]);
	if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i];
	}
	cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
	ucl_copy(cutsq,cutsq_view,false);

	_cutshortsq = static_cast<numtyp>(cutsqmax);

	UCL_H_Vec<int> dview_elem2param(nelementsnelementsnelements,
	*(this->ucl_device), UCL_WRITE_ONLY);

	elem2param.alloc(nelementsnelementsnelements,*(this->ucl_device),
	UCL_READ_ONLY);

	for (int i = 0; i < nelements; i++)
	for (int j = 0; j < nelements; j++)
	for (int k = 0; k < nelements; k++) {
	int idx = inelementsnelements+j*nelements+k;
	dview_elem2param[idx] = host_elem2param[i][j][k];
	}

	ucl_copy(elem2param,dview_elem2param,false);

	UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
	for (int i = 0; i < ntypes; i++)
	dview_map[i] = host_map[i];

	map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
	ucl_copy(map,dview_map,false);

	_allocated=true;
	this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+
	ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+
	map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes();
	return 0;
	}

	template <class numtyp, class acctyp>
	void TersoffT::clear() {
	if (!_allocated)
	return;
	_allocated=false;

	ts1.clear();
	ts2.clear();
	ts3.clear();
	ts4.clear();
	ts5.clear();
	cutsq.clear();
	map.clear();
	elem2param.clear();
	_zetaij.clear();

	k_zeta.clear();

	this->clear_atomic();
	}

	template <class numtyp, class acctyp>
	double TersoffT::host_memory_usage() const {
	return this->host_memory_usage_atomic()+sizeof(Tersoff<numtyp,acctyp>);
	}

	#define KTHREADS this->_threads_per_atom
	#define JTHREADS this->_threads_per_atom
	// ---------------------------------------------------------------------------
	// Calculate energies, forces, and torques
	// ---------------------------------------------------------------------------
	template <class numtyp, class acctyp>
	void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) {
	// Compute the block size and grid size to keep all cores busy
	int BX=this->block_pair();
	int eflag, vflag;
	if (_eflag)
	eflag=1;
	else
	eflag=0;

	if (_vflag)
	vflag=1;
	else
	vflag=0;

	// build the short neighbor list
	int ainum=this->_ainum;
	int nbor_pitch=this->nbor->nbor_pitch();
	int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
	(BX/this->_threads_per_atom)));

	this->k_short_nbor.set_size(GX,BX);
	this->k_short_nbor.run(&this->atom->x, &cutsq, &map,
	&elem2param, &_nelements, &_nparams,
	&this->nbor->dev_nbor, &this->_nbor_data->begin(),
	&this->dev_short_nbor, &ainum,
	&nbor_pitch, &this->_threads_per_atom);

	// re-allocate zetaij if necessary
	int nall = this->_nall;
	if (nall*this->_max_nbors > _zetaij.cols()) {
	int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
	_zetaij.resize(this->_max_nbors*_nmax);
	}

	nbor_pitch=this->nbor->nbor_pitch();
	GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
	(BX/(JTHREADS*KTHREADS))));

	this->k_zeta.set_size(GX,BX);
	this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq,
	&map, &elem2param, &_nelements, &_nparams, &_zetaij,
	&this->nbor->dev_nbor, &this->_nbor_data->begin(),
	&this->dev_short_nbor,
	&_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);

	ainum=this->ans->inum();
	nbor_pitch=this->nbor->nbor_pitch();
	GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
	(BX/this->_threads_per_atom)));

	this->time_pair.start();
	this->k_pair.set_size(GX,BX);
	this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq,
	&map, &elem2param, &_nelements, &_nparams,
	&this->nbor->dev_nbor, &this->_nbor_data->begin(),
	&this->dev_short_nbor,
	&this->ans->force, &this->ans->engv,
	&eflag, &vflag, &ainum, &nbor_pitch,
	&this->_threads_per_atom);

	BX=this->block_size();
	GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
	(BX/(KTHREADS*JTHREADS))));
	this->k_three_center.set_size(GX,BX);
	this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
	&map, &elem2param, &_nelements, &_nparams, &_zetaij,
	&this->nbor->dev_nbor, &this->_nbor_data->begin(),
	&this->dev_short_nbor,
	&this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
	&nbor_pitch, &this->_threads_per_atom, &evatom);

	Answer<numtyp,acctyp> *end_ans;
	#ifdef THREE_CONCURRENT
	end_ans=this->ans2;
	#else
	end_ans=this->ans;
	#endif
	if (evatom!=0) {
	this->k_three_end_vatom.set_size(GX,BX);
	this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
	&map, &elem2param, &_nelements, &_nparams, &_zetaij,
	&this->nbor->dev_nbor, &this->_nbor_data->begin(),
	&this->nbor->dev_acc, &this->dev_short_nbor,
	&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
	&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);

	} else {
	this->k_three_end.set_size(GX,BX);
	this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
	&map, &elem2param, &_nelements, &_nparams, &_zetaij,
	&this->nbor->dev_nbor, &this->_nbor_data->begin(),
	&this->nbor->dev_acc, &this->dev_short_nbor,
	&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
	&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
	}

	this->time_pair.stop();
	}

	template class Tersoff<PRECISION,ACC_PRECISION>;

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