git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8694 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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lib/gpu/lal_base_dipole.cpp
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315
lib/gpu/lal_base_dipole.cpp
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/***************************************************************************
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base_dipole.cpp
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-------------------
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Trung Dac Nguyen (ORNL)
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Base class for pair styles needing per-particle data for position,
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dipole, and type.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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email : nguyentd@ornl.gov
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***************************************************************************/
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#include "lal_base_dipole.h"
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using namespace LAMMPS_AL;
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#define BaseDipoleT BaseDipole<numtyp, acctyp>
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extern Device<PRECISION,ACC_PRECISION> global_device;
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template <class numtyp, class acctyp>
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BaseDipoleT::BaseDipole() : _compiled(false), _max_bytes(0) {
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device=&global_device;
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ans=new Answer<numtyp,acctyp>();
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nbor=new Neighbor();
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}
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template <class numtyp, class acctyp>
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BaseDipoleT::~BaseDipole() {
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delete ans;
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delete nbor;
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}
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template <class numtyp, class acctyp>
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int BaseDipoleT::bytes_per_atom_atomic(const int max_nbors) const {
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return device->atom.bytes_per_atom()+ans->bytes_per_atom()+
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nbor->bytes_per_atom(max_nbors);
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}
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template <class numtyp, class acctyp>
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int BaseDipoleT::init_atomic(const int nlocal, const int nall,
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const int max_nbors, const int maxspecial,
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const double cell_size,
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const double gpu_split, FILE *_screen,
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const void *pair_program,
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const char *k_name) {
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screen=_screen;
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int gpu_nbor=0;
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if (device->gpu_mode()==Device<numtyp,acctyp>::GPU_NEIGH)
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gpu_nbor=1;
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else if (device->gpu_mode()==Device<numtyp,acctyp>::GPU_HYB_NEIGH)
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gpu_nbor=2;
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int _gpu_host=0;
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int host_nlocal=hd_balancer.first_host_count(nlocal,gpu_split,gpu_nbor);
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if (host_nlocal>0)
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_gpu_host=1;
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_threads_per_atom=device->threads_per_charge();
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if (_threads_per_atom>1 && gpu_nbor==0) {
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nbor->packing(true);
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_nbor_data=&(nbor->dev_packed);
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} else
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_nbor_data=&(nbor->dev_nbor);
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int success=device->init(*ans,true,true,nlocal,host_nlocal,nall,nbor,
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maxspecial,_gpu_host,max_nbors,cell_size,false,
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_threads_per_atom);
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if (success!=0)
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return success;
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ucl_device=device->gpu;
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atom=&device->atom;
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_block_size=device->pair_block_size();
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_block_bio_size=device->block_bio_pair();
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compile_kernels(*ucl_device,pair_program,k_name);
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// Initialize host-device load balancer
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hd_balancer.init(device,gpu_nbor,gpu_split);
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// Initialize timers for the selected GPU
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time_pair.init(*ucl_device);
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time_pair.zero();
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pos_tex.bind_float(atom->x,4);
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q_tex.bind_float(atom->q,1);
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mu_tex.bind_float(atom->quat,4);
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_max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes();
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return success;
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}
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template <class numtyp, class acctyp>
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void BaseDipoleT::estimate_gpu_overhead() {
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device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead);
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}
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template <class numtyp, class acctyp>
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void BaseDipoleT::clear_atomic() {
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// Output any timing information
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acc_timers();
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double avg_split=hd_balancer.all_avg_split();
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_gpu_overhead*=hd_balancer.timestep();
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_driver_overhead*=hd_balancer.timestep();
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device->output_times(time_pair,*ans,*nbor,avg_split,_max_bytes+_max_an_bytes,
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_gpu_overhead,_driver_overhead,_threads_per_atom,screen);
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if (_compiled) {
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k_pair_fast.clear();
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k_pair.clear();
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delete pair_program;
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_compiled=false;
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}
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time_pair.clear();
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hd_balancer.clear();
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nbor->clear();
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ans->clear();
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device->clear();
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}
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// ---------------------------------------------------------------------------
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// Copy neighbor list from host
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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int * BaseDipoleT::reset_nbors(const int nall, const int inum, int *ilist,
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int *numj, int **firstneigh, bool &success) {
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success=true;
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int mn=nbor->max_nbor_loop(inum,numj,ilist);
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resize_atom(inum,nall,success);
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resize_local(inum,mn,success);
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if (!success)
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return false;
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nbor->get_host(inum,ilist,numj,firstneigh,block_size());
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double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
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if (bytes>_max_an_bytes)
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_max_an_bytes=bytes;
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return ilist;
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}
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// ---------------------------------------------------------------------------
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// Build neighbor list on device
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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inline void BaseDipoleT::build_nbor_list(const int inum, const int host_inum,
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const int nall, double **host_x,
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int *host_type, double *sublo,
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double *subhi, int *tag,
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int **nspecial, int **special,
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bool &success) {
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success=true;
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resize_atom(inum,nall,success);
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resize_local(inum,host_inum,nbor->max_nbors(),success);
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if (!success)
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return;
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atom->cast_copy_x(host_x,host_type);
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int mn;
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nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
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nspecial, special, success, mn);
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double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
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if (bytes>_max_an_bytes)
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_max_an_bytes=bytes;
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}
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// ---------------------------------------------------------------------------
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// Copy nbor list from host if necessary and then calculate forces, virials,..
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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void BaseDipoleT::compute(const int f_ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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int *ilist, int *numj, int **firstneigh,
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const bool eflag, const bool vflag,
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const bool eatom, const bool vatom,
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int &host_start, const double cpu_time,
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bool &success, double *host_q, double **host_mu,
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const int nlocal, double *boxlo, double *prd) {
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acc_timers();
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if (inum_full==0) {
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host_start=0;
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// Make sure textures are correct if realloc by a different hybrid style
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resize_atom(0,nall,success);
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zero_timers();
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return;
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}
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int ago=hd_balancer.ago_first(f_ago);
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int inum=hd_balancer.balance(ago,inum_full,cpu_time);
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ans->inum(inum);
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host_start=inum;
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if (ago==0) {
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reset_nbors(nall, inum, ilist, numj, firstneigh, success);
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if (!success)
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return;
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}
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atom->cast_x_data(host_x,host_type);
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atom->cast_q_data(host_q);
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atom->cast_quat_data(host_mu[0]);
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hd_balancer.start_timer();
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atom->add_x_data(host_x,host_type);
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atom->add_q_data();
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atom->add_quat_data();
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device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
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boxlo, prd);
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loop(eflag,vflag);
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ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
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device->add_ans_object(ans);
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hd_balancer.stop_timer();
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}
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// ---------------------------------------------------------------------------
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// Reneighbor on GPU if necessary and then compute forces, virials, energies
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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int** BaseDipoleT::compute(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, int *tag,
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int **nspecial, int **special, const bool eflag,
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const bool vflag, const bool eatom,
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const bool vatom, int &host_start,
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int **ilist, int **jnum,
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const double cpu_time, bool &success,
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double *host_q, double **host_mu,
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double *boxlo, double *prd) {
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acc_timers();
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if (inum_full==0) {
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host_start=0;
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// Make sure textures are correct if realloc by a different hybrid style
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resize_atom(0,nall,success);
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zero_timers();
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return NULL;
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}
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hd_balancer.balance(cpu_time);
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int inum=hd_balancer.get_gpu_count(ago,inum_full);
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ans->inum(inum);
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host_start=inum;
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// Build neighbor list on GPU if necessary
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if (ago==0) {
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build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
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sublo, subhi, tag, nspecial, special, success);
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if (!success)
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return NULL;
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atom->cast_q_data(host_q);
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atom->cast_quat_data(host_mu[0]);
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hd_balancer.start_timer();
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} else {
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atom->cast_x_data(host_x,host_type);
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atom->cast_q_data(host_q);
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atom->cast_quat_data(host_mu[0]);
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hd_balancer.start_timer();
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atom->add_x_data(host_x,host_type);
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}
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atom->add_q_data();
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atom->add_quat_data();
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*ilist=nbor->host_ilist.begin();
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*jnum=nbor->host_acc.begin();
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device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
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boxlo, prd);
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loop(eflag,vflag);
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ans->copy_answers(eflag,vflag,eatom,vatom);
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device->add_ans_object(ans);
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hd_balancer.stop_timer();
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return nbor->host_jlist.begin()-host_start;
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}
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template <class numtyp, class acctyp>
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double BaseDipoleT::host_memory_usage_atomic() const {
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return device->atom.host_memory_usage()+nbor->host_memory_usage()+
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4*sizeof(numtyp)+sizeof(BaseDipole<numtyp,acctyp>);
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}
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template <class numtyp, class acctyp>
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void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str,
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const char *kname) {
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if (_compiled)
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return;
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std::string s_fast=std::string(kname)+"_fast";
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std::string flags="-cl-fast-relaxed-math -cl-mad-enable "+
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std::string(OCL_PRECISION_COMPILE)+" -D"+
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std::string(OCL_VENDOR);
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pair_program=new UCL_Program(dev);
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pair_program->load_string(pair_str,flags.c_str());
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k_pair_fast.set_function(*pair_program,s_fast.c_str());
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k_pair.set_function(*pair_program,kname);
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pos_tex.get_texture(*pair_program,"pos_tex");
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q_tex.get_texture(*pair_program,"q_tex");
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mu_tex.get_texture(*pair_program,"mu_tex");
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_compiled=true;
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}
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template class BaseDipole<PRECISION,ACC_PRECISION>;
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