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lammps/lib/gpu/charge_gpu_memory.cpp
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charge_gpu_memory.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Charge/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 authors: Mike Brown (ORNL), brownw@ornl.gov
------------------------------------------------------------------------- */
#include "charge_gpu_memory.h"
#define ChargeGPUMemoryT ChargeGPUMemory<numtyp, acctyp>
extern PairGPUDevice<PRECISION,ACC_PRECISION> pair_gpu_device;
template <class numtyp, class acctyp>
ChargeGPUMemoryT::ChargeGPUMemory() : _compiled(false), _max_bytes(0) {
device=&pair_gpu_device;
}
template <class numtyp, class acctyp>
ChargeGPUMemoryT::~ChargeGPUMemory() {
}
template <class numtyp, class acctyp>
int ChargeGPUMemoryT::bytes_per_atom_atomic(const int max_nbors) const {
return device->atom.bytes_per_atom()+device->nbor.bytes_per_atom(max_nbors);
}
template <class numtyp, class acctyp>
bool ChargeGPUMemoryT::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 char *pair_program) {
nbor_time_avail=false;
screen=_screen;
bool gpu_nbor=false;
if (device->gpu_mode()==PairGPUDevice<numtyp,acctyp>::GPU_NEIGH)
gpu_nbor=true;
int _gpu_host=0;
int host_nlocal=hd_balancer.first_host_count(nlocal,gpu_nbor,gpu_split);
if (host_nlocal>0)
_gpu_host=1;
if (!device->init(true,false,nlocal,host_nlocal,nall,maxspecial,gpu_nbor,
_gpu_host,max_nbors,cell_size,false))
return false;
ucl_device=device->gpu;
atom=&device->atom;
nbor=&device->nbor;
_block_size=BLOCK_1D;
if (static_cast<size_t>(_block_size)>ucl_device->group_size())
_block_size=ucl_device->group_size();
compile_kernels(*ucl_device,pair_program);
// Initialize host-device load balancer
hd_balancer.init(device,gpu_split);
// Initialize timers for the selected GPU
time_pair.init(*ucl_device);
time_pair.zero();
pos_tex.bind_float(atom->dev_x,4);
q_tex.bind_float(atom->dev_q,1);
_max_an_bytes=atom->gpu_bytes()+nbor->gpu_bytes();
return true;
}
template <class numtyp, class acctyp>
void ChargeGPUMemoryT::clear_atomic() {
// Output any timing information
acc_timers();
double avg_split=hd_balancer.all_avg_split();
device->output_times(time_pair,avg_split,_max_bytes+_max_an_bytes,screen);
if (_compiled) {
k_pair_fast.clear();
k_pair.clear();
delete pair_program;
_compiled=false;
}
time_pair.clear();
hd_balancer.clear();
device->clear();
}
// ---------------------------------------------------------------------------
// Copy neighbor list from host
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int * ChargeGPUMemoryT::reset_nbors(const int nall, const int inum, int *ilist,
int *numj, int **firstneigh, bool &success) {
success=true;
nbor_time_avail=true;
int mn=nbor->max_nbor_loop(inum,numj);
resize_atom(inum,nall,success);
resize_local(inum,mn,success);
if (!success)
return false;
nbor->get_host(inum,ilist,numj,firstneigh,block_size());
double bytes=atom->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 ChargeGPUMemoryT::build_nbor_list(const int inum,
const int host_inum,
const int nall, double **host_x,
int *host_type, double *boxlo,
double *boxhi, int *tag,
int **nspecial, int **special,
bool &success) {
nbor_time_avail=true;
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(inum, host_inum, nall, *atom, boxlo, boxhi, tag,
nspecial, special, success, mn);
double bytes=atom->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 ChargeGPUMemoryT::compute(const int timestep, 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) {
acc_timers();
if (inum_full==0) {
zero_timers();
return;
}
int ago=hd_balancer.ago_first(f_ago);
int inum=hd_balancer.balance(timestep,ago,inum_full,cpu_time,
nbor->gpu_nbor());
atom->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);
hd_balancer.start_timer();
atom->add_x_data(host_x,host_type);
atom->add_other_data();
loop(eflag,vflag);
atom->copy_answers(eflag,vflag,eatom,vatom,ilist);
hd_balancer.stop_timer();
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary and then compute forces, virials, energies
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int * ChargeGPUMemoryT::compute(const int timestep, const int ago,
const int inum_full, const int nall,
double **host_x, int *host_type, double *boxlo,
double *boxhi, int *tag, int **nspecial,
int **special, const bool eflag,
const bool vflag, const bool eatom,
const bool vatom, int &host_start,
const double cpu_time, bool &success,
double *host_q) {
acc_timers();
if (inum_full==0) {
zero_timers();
return NULL;
}
hd_balancer.balance(cpu_time,nbor->gpu_nbor());
int inum=hd_balancer.get_gpu_count(timestep,ago,inum_full);
atom->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,
boxlo, boxhi, tag, nspecial, special, success);
if (!success)
return NULL;
atom->cast_q_data(host_q);
hd_balancer.start_timer();
} else {
atom->cast_x_data(host_x,host_type);
atom->cast_q_data(host_q);
hd_balancer.start_timer();
atom->add_x_data(host_x,host_type);
}
atom->add_other_data();
loop(eflag,vflag);
atom->copy_answers(eflag,vflag,eatom,vatom);
hd_balancer.stop_timer();
return device->nbor.host_nbor.begin();
}
template <class numtyp, class acctyp>
double ChargeGPUMemoryT::host_memory_usage_atomic() const {
return device->atom.host_memory_usage()+
device->nbor.host_memory_usage()+4*sizeof(numtyp)+
sizeof(ChargeGPUMemory<numtyp,acctyp>);
}
template <class numtyp, class acctyp>
void ChargeGPUMemoryT::compile_kernels(UCL_Device &dev, const char *pair_str) {
if (_compiled)
return;
std::string flags="-cl-fast-relaxed-math -cl-mad-enable "+
std::string(OCL_PRECISION_COMPILE);
pair_program=new UCL_Program(dev);
pair_program->load_string(pair_str,flags.c_str());
k_pair_fast.set_function(*pair_program,"kernel_pair_fast");
k_pair.set_function(*pair_program,"kernel_pair");
pos_tex.get_texture(*pair_program,"pos_tex");
q_tex.get_texture(*pair_program,"q_tex");
_compiled=true;
}
template class ChargeGPUMemory<PRECISION,ACC_PRECISION>;
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