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lammps/lib/gpu/lal_lj_tip4p_long.cpp

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/**************************************************************************
lj_tip4p_long.cpp
-------------------
V. Nikolskiy (HSE)
Class for acceleration of the lj/tip4p/long pair style
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : thevsevak@gmail.com
***************************************************************************/
#if defined(USE_OPENCL)
#include "lj_tip4p_long_cl.h"
#elif defined(USE_CUDART)
const char *lj_tip4p=0;
#else
#include "lj_tip4p_long_cubin.h"
#endif
#include "lal_lj_tip4p_long.h"
#include <cassert>
using namespace LAMMPS_AL;
#define LJTIP4PLongT LJ_TIP4PLong<numtyp, acctyp>
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
LJTIP4PLongT::LJ_TIP4PLong(): BaseCharge<numtyp,acctyp>(), _allocated(false) {
}
template <class numtyp, class acctyp>
LJTIP4PLongT::~LJ_TIP4PLong() {
clear();
}
template <class numtyp, class acctyp>
int LJTIP4PLongT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int LJTIP4PLongT::init(const int ntypes,
double **host_cutsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
double *host_special_lj, const int nlocal,
const int tH, const int tO,
const double a, const double qd,
const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *_screen,
double **host_cut_ljsq,
const double host_cut_coulsq, const double host_cut_coulsqplus,
double *host_special_coul, const double qqrd2e,
const double g_ewald, int map_size, int max_same) {
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,lj_tip4p_long,"k_lj_tip4p_long");
if (success!=0)
return success;
k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib");
k_pair_reneigh.set_function(*this->pair_program,"k_lj_tip4p_reneigh");
k_pair_newsite.set_function(*this->pair_program,"k_lj_tip4p_newsite");
TypeH = tH;
TypeO = tO;
alpha = a;
qdist = qd;
// 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;
// Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
UCL_WRITE_ONLY);
for (int i=0; i<lj_types*lj_types; i++)
host_write[i]=0.0;
lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
host_cut_ljsq);
lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4,
host_offset);
cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack1(ntypes,lj_types,cutsq,host_write,host_cutsq);
sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<4; i++) {
host_write[i]=host_special_lj[i];
host_write[i+4]=host_special_coul[i];
}
ucl_copy(sp_lj,host_write,8,false);
//force_comp.alloc(72*72, *(this->ucl_device), UCL_READ_WRITE);
_qqrd2e=qqrd2e;
_g_ewald=g_ewald;
cut_coulsq = host_cut_coulsq;
cut_coulsqplus = host_cut_coulsqplus;
hneight.alloc(nall*4,*(this->ucl_device), UCL_READ_WRITE);
m.alloc(nall,*(this->ucl_device), UCL_READ_WRITE);
ansO.alloc(nall,*(this->ucl_device), UCL_READ_WRITE);
this->tag.alloc(nall,*(this->ucl_device), UCL_READ_ONLY);
this->atom_sametag.alloc(max_same, *(this->ucl_device), UCL_READ_ONLY);
this->map_array.alloc(map_size,*(this->ucl_device), UCL_READ_ONLY);
_allocated=true;
this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+cutsq.row_bytes()+
sp_lj.row_bytes() + hneight.row_bytes()+m.row_bytes()+
this->tag.row_bytes()+this->atom_sametag.row_bytes() +
this->map_array.row_bytes();
return 0;
}
template <class numtyp, class acctyp>
void LJTIP4PLongT::clear() {
if (!_allocated)
return;
_allocated=false;
lj1.clear();
lj3.clear();
sp_lj.clear();
cutsq.clear();
hneight.clear();
m.clear();
tag.clear();
atom_sametag.clear();
map_array.clear();
ansO.clear();
//force_comp.clear();
k_pair_distrib.clear();
k_pair_reneigh.clear();
k_pair_newsite.clear();
this->clear_atomic();
}
template <class numtyp, class acctyp>
double LJTIP4PLongT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(LJ_TIP4PLong<numtyp,acctyp>);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int eflag, vflag;
if (_eflag)
eflag=1;
else
eflag=0;
if (_vflag)
vflag=1;
else
vflag=0;
int ainum=this->ans->inum();
const int nall = this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
int GX;
GX=static_cast<int>(ceil(static_cast<double>(nall)/BX));
if (t_ago == 0) {
this->k_pair_reneigh.set_size(GX,BX);
this->k_pair_reneigh.run(&this->atom->x,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&nall, &ainum,&nbor_pitch, &this->_threads_per_atom,
&hneight, &m, &TypeO, &TypeH,
&tag, &map_array, &atom_sametag);
}
this->k_pair_newsite.set_size(GX,BX);
this->k_pair_newsite.run(&this->atom->x,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&nall, &ainum,
&nbor_pitch, &this->_threads_per_atom,
&hneight, &m, &TypeO, &TypeH, &alpha,
&this->atom->q);
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->k_pair.set_size(GX,BX);
if (vflag) {
this->ansO.resize_ib(ainum*3);
} else {
this->ansO.resize_ib(ainum);
}
this->ansO.zero();
this->device->gpu->sync();
this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->_threads_per_atom,
&hneight, &m, &TypeO, &TypeH, &alpha,
&this->atom->q, &cutsq, &_qqrd2e, &_g_ewald,
&cut_coulsq, &cut_coulsqplus, &this->ansO);
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/BX));
this->k_pair_distrib.set_size(GX,BX);
this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom,
&hneight, &m, &TypeO, &TypeH, &alpha,&this->atom->q, &this->ansO);
this->time_pair.stop();
}
template <class numtyp, class acctyp>
void LJTIP4PLongT::copy_relations_data(int n, tagint *tag, int *map_array,
int map_size, int *sametag, int max_same, int ago) {
int nall = n;
const int hn_sz = n*4; // matrix size = col size * col number
hneight.resize_ib(hn_sz);
m.resize_ib(n);
m.zero();
if (ago == 0) {
hneight.zero();
{
UCL_H_Vec<tagint> host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY);
this->tag.resize_ib(nall);
for(int i=0; i<nall; ++i) host_tag_write[i] = tag[i];
ucl_copy(this->tag, host_tag_write, nall, false);
}
UCL_H_Vec<int> host_write(max_same,*(this->ucl_device),UCL_WRITE_ONLY);
this->atom_sametag.resize_ib(max_same);
for(int i=0; i<max_same; ++i) host_write[i] = sametag[i];
ucl_copy(this->atom_sametag, host_write, max_same, false);
host_write.resize_ib(map_size);
this->map_array.resize_ib(map_size);
for(int i=0; i<map_size; ++i) host_write[i] = map_array[i];
ucl_copy(this->map_array, host_write, map_size, false);
}
}
// ---------------------------------------------------------------------------
// Copy nbor list from host if necessary and then calculate forces, virials,..
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *ilist, int *numj, int **firstneigh,
const bool eflag, const bool vflag,
const bool eatom, const bool vatom,
int &host_start, const double cpu_time,
bool &success, double *host_q,
const int nlocal, double *boxlo, double *prd) {
this->acc_timers();
if (inum_full==0) {
host_start=0;
// Make sure textures are correct if realloc by a different hybrid style
this->resize_atom(0,nall,success);
this->zero_timers();
return;
}
int ago=this->hd_balancer.ago_first(f_ago);
int inum=this->hd_balancer.balance(ago,inum_full,cpu_time);
this->ans->inum(inum);
host_start=inum;
if (ago==0) {
this->reset_nbors(nall, inum, ilist, numj, firstneigh, success);
if (!success)
return;
}
this->atom->cast_x_data(host_x,host_type);
this->atom->cast_q_data(host_q);
this->hd_balancer.start_timer();
this->atom->add_x_data(host_x,host_type);
this->atom->add_q_data();
this->device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
boxlo, prd);
t_ago = ago;
loop(eflag,vflag);
this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
this->device->add_ans_object(this->ans);
this->hd_balancer.stop_timer();
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary and then compute forces, virials, energies
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** LJTIP4PLongT::compute(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, tagint *tag,
int *map_array, int map_size, int *sametag, int max_same,
int **nspecial, tagint **special, const bool eflag,
const bool vflag, const bool eatom,
const bool vatom, int &host_start,
int **ilist, int **jnum,
const double cpu_time, bool &success,
double *host_q, double *boxlo, double *prd) {
this->acc_timers();
if (inum_full==0) {
host_start=0;
// Make sure textures are correct if realloc by a different hybrid style
this->resize_atom(0,nall,success);
this->zero_timers();
return NULL;
}
this->hd_balancer.balance(cpu_time);
int inum=this->hd_balancer.get_gpu_count(ago,inum_full);
this->ans->inum(inum);
host_start=inum;
// Build neighbor list on GPU if necessary
if (ago==0) {
this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
sublo, subhi, tag, nspecial, special, success);
if (!success)
return NULL;
this->atom->cast_q_data(host_q);
this->hd_balancer.start_timer();
} else {
this->atom->cast_x_data(host_x,host_type);
this->atom->cast_q_data(host_q);
this->hd_balancer.start_timer();
this->atom->add_x_data(host_x,host_type);
}
this->atom->add_q_data();
*ilist=this->nbor->host_ilist.begin();
*jnum=this->nbor->host_acc.begin();
copy_relations_data(nall, tag, map_array, map_size, sametag, max_same, ago);
this->device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
boxlo, prd);
t_ago = ago;
loop(eflag,vflag);
this->ans->copy_answers(eflag,vflag,eatom,vatom);
this->device->add_ans_object(this->ans);
this->hd_balancer.stop_timer();
return this->nbor->host_jlist.begin()-host_start;
}
template class LJ_TIP4PLong<PRECISION,ACC_PRECISION>;
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