forked from lijiext/lammps
312 lines
10 KiB
C++
312 lines
10 KiB
C++
/***************************************************************************
|
|
base_dipole.cpp
|
|
-------------------
|
|
Trung Dac Nguyen (ORNL)
|
|
|
|
Base class for pair styles needing per-particle data for position,
|
|
dipole, and type.
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin :
|
|
email : nguyentd@ornl.gov
|
|
***************************************************************************/
|
|
|
|
#include "lal_base_dipole.h"
|
|
using namespace LAMMPS_AL;
|
|
#define BaseDipoleT BaseDipole<numtyp, acctyp>
|
|
|
|
extern Device<PRECISION,ACC_PRECISION> global_device;
|
|
|
|
template <class numtyp, class acctyp>
|
|
BaseDipoleT::BaseDipole() : _compiled(false), _max_bytes(0) {
|
|
device=&global_device;
|
|
ans=new Answer<numtyp,acctyp>();
|
|
nbor=new Neighbor();
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
BaseDipoleT::~BaseDipole() {
|
|
delete ans;
|
|
delete nbor;
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
int BaseDipoleT::bytes_per_atom_atomic(const int max_nbors) const {
|
|
return device->atom.bytes_per_atom()+ans->bytes_per_atom()+
|
|
nbor->bytes_per_atom(max_nbors);
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
int BaseDipoleT::init_atomic(const int nlocal, const int nall,
|
|
const int max_nbors, const int maxspecial,
|
|
const double cell_size,
|
|
const double gpu_split, FILE *_screen,
|
|
const void *pair_program,
|
|
const char *k_name) {
|
|
screen=_screen;
|
|
|
|
int gpu_nbor=0;
|
|
if (device->gpu_mode()==Device<numtyp,acctyp>::GPU_NEIGH)
|
|
gpu_nbor=1;
|
|
else if (device->gpu_mode()==Device<numtyp,acctyp>::GPU_HYB_NEIGH)
|
|
gpu_nbor=2;
|
|
|
|
int _gpu_host=0;
|
|
int host_nlocal=hd_balancer.first_host_count(nlocal,gpu_split,gpu_nbor);
|
|
if (host_nlocal>0)
|
|
_gpu_host=1;
|
|
|
|
_threads_per_atom=device->threads_per_charge();
|
|
if (_threads_per_atom>1 && gpu_nbor==0) {
|
|
nbor->packing(true);
|
|
_nbor_data=&(nbor->dev_packed);
|
|
} else
|
|
_nbor_data=&(nbor->dev_nbor);
|
|
|
|
int success=device->init(*ans,true,true,nlocal,host_nlocal,nall,nbor,
|
|
maxspecial,_gpu_host,max_nbors,cell_size,false,
|
|
_threads_per_atom);
|
|
if (success!=0)
|
|
return success;
|
|
|
|
ucl_device=device->gpu;
|
|
atom=&device->atom;
|
|
|
|
_block_size=device->pair_block_size();
|
|
_block_bio_size=device->block_bio_pair();
|
|
compile_kernels(*ucl_device,pair_program,k_name);
|
|
|
|
// Initialize host-device load balancer
|
|
hd_balancer.init(device,gpu_nbor,gpu_split);
|
|
|
|
// Initialize timers for the selected GPU
|
|
time_pair.init(*ucl_device);
|
|
time_pair.zero();
|
|
|
|
pos_tex.bind_float(atom->x,4);
|
|
q_tex.bind_float(atom->q,1);
|
|
mu_tex.bind_float(atom->quat,4);
|
|
|
|
_max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes();
|
|
|
|
return success;
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
void BaseDipoleT::estimate_gpu_overhead() {
|
|
device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead);
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
void BaseDipoleT::clear_atomic() {
|
|
// Output any timing information
|
|
acc_timers();
|
|
double avg_split=hd_balancer.all_avg_split();
|
|
_gpu_overhead*=hd_balancer.timestep();
|
|
_driver_overhead*=hd_balancer.timestep();
|
|
device->output_times(time_pair,*ans,*nbor,avg_split,_max_bytes+_max_an_bytes,
|
|
_gpu_overhead,_driver_overhead,_threads_per_atom,screen);
|
|
|
|
if (_compiled) {
|
|
k_pair_fast.clear();
|
|
k_pair.clear();
|
|
delete pair_program;
|
|
_compiled=false;
|
|
}
|
|
|
|
time_pair.clear();
|
|
hd_balancer.clear();
|
|
|
|
nbor->clear();
|
|
ans->clear();
|
|
device->clear();
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Copy neighbor list from host
|
|
// ---------------------------------------------------------------------------
|
|
template <class numtyp, class acctyp>
|
|
int * BaseDipoleT::reset_nbors(const int nall, const int inum, int *ilist,
|
|
int *numj, int **firstneigh, bool &success) {
|
|
success=true;
|
|
|
|
int mn=nbor->max_nbor_loop(inum,numj,ilist);
|
|
resize_atom(inum,nall,success);
|
|
resize_local(inum,mn,success);
|
|
if (!success)
|
|
return NULL;
|
|
|
|
nbor->get_host(inum,ilist,numj,firstneigh,block_size());
|
|
|
|
double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
|
|
if (bytes>_max_an_bytes)
|
|
_max_an_bytes=bytes;
|
|
|
|
return ilist;
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Build neighbor list on device
|
|
// ---------------------------------------------------------------------------
|
|
template <class numtyp, class acctyp>
|
|
inline void BaseDipoleT::build_nbor_list(const int inum, const int host_inum,
|
|
const int nall, double **host_x,
|
|
int *host_type, double *sublo,
|
|
double *subhi, tagint *tag,
|
|
int **nspecial, tagint **special,
|
|
bool &success) {
|
|
success=true;
|
|
resize_atom(inum,nall,success);
|
|
resize_local(inum,host_inum,nbor->max_nbors(),success);
|
|
if (!success)
|
|
return;
|
|
atom->cast_copy_x(host_x,host_type);
|
|
|
|
int mn;
|
|
nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
|
|
nspecial, special, success, mn);
|
|
|
|
double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
|
|
if (bytes>_max_an_bytes)
|
|
_max_an_bytes=bytes;
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Copy nbor list from host if necessary and then calculate forces, virials,..
|
|
// ---------------------------------------------------------------------------
|
|
template <class numtyp, class acctyp>
|
|
void BaseDipoleT::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, double **host_mu,
|
|
const int nlocal, double *boxlo, double *prd) {
|
|
acc_timers();
|
|
if (inum_full==0) {
|
|
host_start=0;
|
|
// Make sure textures are correct if realloc by a different hybrid style
|
|
resize_atom(0,nall,success);
|
|
zero_timers();
|
|
return;
|
|
}
|
|
|
|
int ago=hd_balancer.ago_first(f_ago);
|
|
int inum=hd_balancer.balance(ago,inum_full,cpu_time);
|
|
ans->inum(inum);
|
|
host_start=inum;
|
|
|
|
if (ago==0) {
|
|
reset_nbors(nall, inum, ilist, numj, firstneigh, success);
|
|
if (!success)
|
|
return;
|
|
}
|
|
|
|
atom->cast_x_data(host_x,host_type);
|
|
atom->cast_q_data(host_q);
|
|
atom->cast_quat_data(host_mu[0]);
|
|
hd_balancer.start_timer();
|
|
atom->add_x_data(host_x,host_type);
|
|
atom->add_q_data();
|
|
atom->add_quat_data();
|
|
|
|
device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
|
|
boxlo, prd);
|
|
|
|
loop(eflag,vflag);
|
|
ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
|
|
device->add_ans_object(ans);
|
|
hd_balancer.stop_timer();
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Reneighbor on GPU if necessary and then compute forces, virials, energies
|
|
// ---------------------------------------------------------------------------
|
|
template <class numtyp, class acctyp>
|
|
int** BaseDipoleT::compute(const int ago, const int inum_full,
|
|
const int nall, double **host_x, int *host_type,
|
|
double *sublo, double *subhi, tagint *tag,
|
|
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 **host_mu,
|
|
double *boxlo, double *prd) {
|
|
acc_timers();
|
|
if (inum_full==0) {
|
|
host_start=0;
|
|
// Make sure textures are correct if realloc by a different hybrid style
|
|
resize_atom(0,nall,success);
|
|
zero_timers();
|
|
return NULL;
|
|
}
|
|
|
|
hd_balancer.balance(cpu_time);
|
|
int inum=hd_balancer.get_gpu_count(ago,inum_full);
|
|
ans->inum(inum);
|
|
host_start=inum;
|
|
|
|
// Build neighbor list on GPU if necessary
|
|
if (ago==0) {
|
|
build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
|
|
sublo, subhi, tag, nspecial, special, success);
|
|
if (!success)
|
|
return NULL;
|
|
atom->cast_q_data(host_q);
|
|
atom->cast_quat_data(host_mu[0]);
|
|
hd_balancer.start_timer();
|
|
} else {
|
|
atom->cast_x_data(host_x,host_type);
|
|
atom->cast_q_data(host_q);
|
|
atom->cast_quat_data(host_mu[0]);
|
|
hd_balancer.start_timer();
|
|
atom->add_x_data(host_x,host_type);
|
|
}
|
|
atom->add_q_data();
|
|
atom->add_quat_data();
|
|
*ilist=nbor->host_ilist.begin();
|
|
*jnum=nbor->host_acc.begin();
|
|
|
|
device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
|
|
boxlo, prd);
|
|
|
|
loop(eflag,vflag);
|
|
ans->copy_answers(eflag,vflag,eatom,vatom);
|
|
device->add_ans_object(ans);
|
|
hd_balancer.stop_timer();
|
|
|
|
return nbor->host_jlist.begin()-host_start;
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
double BaseDipoleT::host_memory_usage_atomic() const {
|
|
return device->atom.host_memory_usage()+nbor->host_memory_usage()+
|
|
4*sizeof(numtyp)+sizeof(BaseDipole<numtyp,acctyp>);
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str,
|
|
const char *kname) {
|
|
if (_compiled)
|
|
return;
|
|
|
|
std::string s_fast=std::string(kname)+"_fast";
|
|
pair_program=new UCL_Program(dev);
|
|
pair_program->load_string(pair_str,device->compile_string().c_str());
|
|
k_pair_fast.set_function(*pair_program,s_fast.c_str());
|
|
k_pair.set_function(*pair_program,kname);
|
|
pos_tex.get_texture(*pair_program,"pos_tex");
|
|
q_tex.get_texture(*pair_program,"q_tex");
|
|
mu_tex.get_texture(*pair_program,"mu_tex");
|
|
|
|
_compiled=true;
|
|
}
|
|
|
|
template class BaseDipole<PRECISION,ACC_PRECISION>;
|
|
|