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lammps/lib/gpu/lal_hippo.cpp

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/***************************************************************************
hippo.cpp
-------------------
Trung Dac Nguyen (Northwestern)
Class for acceleration of the hippo pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : trung.nguyen@northwestern.edu
***************************************************************************/
#if defined(USE_OPENCL)
#include "hippo_cl.h"
#elif defined(USE_CUDART)
const char *hippo=0;
#else
#include "hippo_cubin.h"
#endif
#include "lal_hippo.h"
#include <cassert>
namespace LAMMPS_AL {
#define HippoT Hippo<numtyp, acctyp>
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
HippoT::Hippo() : BaseAmoeba<numtyp,acctyp>(),
_allocated(false) {
}
template <class numtyp, class acctyp>
HippoT::~Hippo() {
clear();
k_dispersion.clear();
}
template <class numtyp, class acctyp>
int HippoT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int HippoT::init(const int ntypes, const int max_amtype, const int max_amclass,
const double *host_pdamp, const double *host_thole,
const double *host_dirdamp, const int *host_amtype2class,
const double *host_special_hal,
const double *host_special_repel,
const double *host_special_disp,
const double *host_special_mpole,
const double *host_special_polar_wscale,
const double *host_special_polar_piscale,
const double *host_special_polar_pscale,
const double *host_csix, const double *host_adisp,
const double *host_pcore, const double *host_palpha,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const int maxspecial15,
const double cell_size, const double gpu_split, FILE *_screen,
const double polar_dscale, const double polar_uscale) {
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,maxspecial15,
cell_size,gpu_split,_screen,hippo,
"k_hippo_multipole",
"k_hippo_udirect2b", "k_hippo_umutual2b",
"k_hippo_polar", "k_hippo_short_nbor");
if (success!=0)
return success;
// specific to HIPPO
k_dispersion.set_function(*(this->pair_program),"k_hippo_dispersion");
// 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<numtyp4> host_write(max_amtype, *(this->ucl_device), UCL_WRITE_ONLY);
for (int i = 0; i < max_amtype; i++) {
host_write[i].x = host_pdamp[i];
host_write[i].y = host_thole[i];
host_write[i].z = host_dirdamp[i];
host_write[i].w = host_amtype2class[i];
}
coeff_amtype.alloc(max_amtype,*(this->ucl_device), UCL_READ_ONLY);
ucl_copy(coeff_amtype,host_write,false);
UCL_H_Vec<numtyp4> host_write2(max_amclass, *(this->ucl_device), UCL_WRITE_ONLY);
for (int i = 0; i < max_amclass; i++) {
host_write2[i].x = host_csix[i];
host_write2[i].y = host_adisp[i];
host_write2[i].z = host_pcore[i];
host_write2[i].w = host_palpha[i];
}
coeff_amclass.alloc(max_amclass,*(this->ucl_device), UCL_READ_ONLY);
ucl_copy(coeff_amclass,host_write2,false);
UCL_H_Vec<numtyp4> dview(5, *(this->ucl_device), UCL_WRITE_ONLY);
sp_polar.alloc(5,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<5; i++) {
dview[i].x=host_special_polar_wscale[i];
dview[i].y=host_special_polar_piscale[i];
dview[i].z=host_special_polar_pscale[i];
dview[i].w=host_special_mpole[i];
}
ucl_copy(sp_polar,dview,5,false);
sp_nonpolar.alloc(5,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<5; i++) {
dview[i].x=host_special_hal[i];
dview[i].y=host_special_repel[i];
dview[i].z=host_special_disp[i];
dview[i].w=(numtyp)0;
}
ucl_copy(sp_nonpolar,dview,5,false);
_polar_dscale = polar_dscale;
_polar_uscale = polar_uscale;
_allocated=true;
this->_max_bytes=coeff_amtype.row_bytes() + coeff_amclass.row_bytes()
+ sp_polar.row_bytes() + sp_nonpolar.row_bytes() + this->_tep.row_bytes();
return 0;
}
template <class numtyp, class acctyp>
void HippoT::clear() {
if (!_allocated)
return;
_allocated=false;
coeff_amtype.clear();
coeff_amclass.clear();
sp_polar.clear();
sp_nonpolar.clear();
this->clear_atomic();
}
template <class numtyp, class acctyp>
double HippoT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(Hippo<numtyp,acctyp>);
}
// ---------------------------------------------------------------------------
// Prepare for multiple kernel calls in a time step:
// - reallocate per-atom arrays, if needed
// - transfer extra data from host to device
// - build the full neighbor lists for use by different kernels
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** HippoT::precompute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *host_amtype,
int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag_in, const bool vflag_in,
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();
int eflag, vflag;
if (eatom) eflag=2;
else if (eflag_in) eflag=1;
else eflag=0;
if (vatom) vflag=2;
else if (vflag_in) vflag=1;
else vflag=0;
#ifdef LAL_NO_BLOCK_REDUCE
if (eflag) eflag=2;
if (vflag) vflag=2;
#endif
this->set_kernel(eflag,vflag);
// ------------------- Resize 1-5 neighbor arrays ------------------------
if (nall>this->_nmax) {
this->_nmax = nall;
this->dev_nspecial15.clear();
this->dev_special15.clear();
this->dev_special15_t.clear();
this->dev_nspecial15.alloc(nall,*(this->ucl_device),UCL_READ_ONLY);
this->dev_special15.alloc(this->_maxspecial15*nall,*(this->ucl_device),UCL_READ_ONLY);
this->dev_special15_t.alloc(nall*this->_maxspecial15,*(this->ucl_device),UCL_READ_ONLY);
}
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 nullptr;
}
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->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
sublo, subhi, tag, nspecial, special, nspecial15, special15,
success);
if (!success)
return nullptr;
this->atom->cast_q_data(host_q);
this->cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
this->hd_balancer.start_timer();
} else {
this->atom->cast_x_data(host_x,host_type);
this->atom->cast_q_data(host_q);
this->cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
this->hd_balancer.start_timer();
this->atom->add_x_data(host_x,host_type);
}
this->atom->add_q_data();
this->atom->add_extra_data();
*ilist=this->nbor->host_ilist.begin();
*jnum=this->nbor->host_acc.begin();
this->device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
boxlo, prd);
// re-allocate dev_short_nbor if necessary
if (inum_full*(2+this->_max_nbors) > this->dev_short_nbor.cols()) {
int _nmax=static_cast<int>(static_cast<double>(inum_full)*1.10);
this->dev_short_nbor.resize((2+this->_max_nbors)*this->_nmax);
}
return this->nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute dispersion real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** HippoT::compute_dispersion_real(const int ago, const int inum_full,
const int nall, double **host_x,
int *host_type, int *host_amtype,
int *host_amgroup, double **host_rpole,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success,
const double aewald, const double off2_disp,
double *host_q, double *boxlo, double *prd) {
this->acc_timers();
int eflag, vflag;
if (eatom) eflag=2;
else if (eflag_in) eflag=1;
else eflag=0;
if (vatom) vflag=2;
else if (vflag_in) vflag=1;
else vflag=0;
#ifdef LAL_NO_BLOCK_REDUCE
if (eflag) eflag=2;
if (vflag) vflag=2;
#endif
this->set_kernel(eflag,vflag);
// reallocate per-atom arrays, transfer data from the host
// and build the neighbor lists if needed
// NOTE:
// For now we invoke precompute() again here,
// to be able to turn on/off the udirect2b kernel (which comes before this)
// Once all the kernels are ready, precompute() is needed only once
// in the first kernel in a time step.
// We only need to cast uind and uinp from host to device here
// if the neighbor lists are rebuilt and other per-atom arrays
// (x, type, amtype, amgroup, rpole) are ready on the device.
int** firstneigh = nullptr;
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
nullptr, nullptr, nullptr, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
this->_off2_disp = off2_disp;
this->_aewald = aewald;
const int red_blocks=dispersion_real(eflag,vflag);
// only copy them back if this is the last kernel
// otherwise, commenting out these two lines to leave the answers
// (forces, energies and virial) on the device until the last kernel
//this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
//this->device->add_ans_object(this->ans);
this->hd_balancer.stop_timer();
return firstneigh; // nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Calculate the dispersion real-space term, returning tep
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int HippoT::dispersion_real(const int eflag, const int vflag) {
int ainum=this->ans->inum();
if (ainum == 0)
return 0;
int _nall=this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->time_pair.start();
// Build the short neighbor list for the cutoff off2_disp,
// at this point mpole is the first kernel in a time step
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_off2_disp, &ainum,
&nbor_pitch, &this->_threads_per_atom);
k_dispersion.set_size(GX,BX);
k_dispersion.run(&this->atom->x, &this->atom->extra,
&coeff_amtype, &coeff_amclass, &sp_nonpolar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &this->_aewald,
&this->_off2_disp);
this->time_pair.stop();
return GX;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute multipole real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** HippoT::compute_multipole_real(const int ago, const int inum_full,
const int nall, double **host_x,
int *host_type, int *host_amtype,
int *host_amgroup, double **host_rpole,
double* host_pval, double *sublo,
double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success,
const double aewald, const double felec,
const double off2_mpole, double *host_q,
double *boxlo, double *prd, void **tep_ptr) {
this->acc_timers();
int eflag, vflag;
if (eatom) eflag=2;
else if (eflag_in) eflag=1;
else eflag=0;
if (vatom) vflag=2;
else if (vflag_in) vflag=1;
else vflag=0;
#ifdef LAL_NO_BLOCK_REDUCE
if (eflag) eflag=2;
if (vflag) vflag=2;
#endif
this->set_kernel(eflag,vflag);
// reallocate per-atom arrays, transfer data from the host
// and build the neighbor lists if needed
// NOTE:
// For now we invoke precompute() again here,
// to be able to turn on/off the udirect2b kernel (which comes before this)
// Once all the kernels are ready, precompute() is needed only once
// in the first kernel in a time step.
// We only need to cast uind and uinp from host to device here
// if the neighbor lists are rebuilt and other per-atom arrays
// (x, type, amtype, amgroup, rpole) are ready on the device.
int** firstneigh = nullptr;
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
nullptr, nullptr, host_pval, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
// ------------------- Resize _tep array ------------------------
if (inum_full>this->_max_tep_size) {
this->_max_tep_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
this->_tep.resize(this->_max_tep_size*4);
}
*tep_ptr=this->_tep.host.begin();
this->_off2_mpole = off2_mpole;
this->_felec = felec;
this->_aewald = aewald;
const int red_blocks=multipole_real(eflag,vflag);
// leave the answers (forces, energies and virial) on the device,
// only copy them back in the last kernel (this one, or polar_real once done)
this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
this->device->add_ans_object(this->ans);
this->hd_balancer.stop_timer();
// copy tep from device to host
this->_tep.update_host(this->_max_tep_size*4,false);
/*
printf("GPU lib: tep size = %d: max tep size = %d\n", this->_tep.cols(), _max_tep_size);
for (int i = 0; i < 10; i++) {
numtyp4* p = (numtyp4*)(&this->_tep[4*i]);
printf("i = %d; tep = %f %f %f\n", i, p->x, p->y, p->z);
}
*/
return firstneigh; // nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Calculate the multipole real-space term, returning tep
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int HippoT::multipole_real(const int eflag, const int vflag) {
int ainum=this->ans->inum();
if (ainum == 0)
return 0;
int _nall=this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->time_pair.start();
// Build the short neighbor list for the cutoff off2_mpole,
// at this point mpole is the first kernel in a time step
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_off2_mpole, &ainum,
&nbor_pitch, &this->_threads_per_atom);
this->k_multipole.set_size(GX,BX);
this->k_multipole.run(&this->atom->x, &this->atom->extra,
&coeff_amtype, &coeff_amclass, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv, &this->_tep,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &this->_aewald, &this->_felec,
&this->_off2_mpole, &_polar_dscale, &_polar_uscale);
this->time_pair.stop();
return GX;
}
// ---------------------------------------------------------------------------
// Calculate the real-space permanent field, returning field and fieldp
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int HippoT::udirect2b(const int eflag, const int vflag) {
int ainum=this->ans->inum();
if (ainum == 0)
return 0;
int _nall=this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->time_pair.start();
// Build the short neighbor list if not done yet
if (!this->short_nbor_polar_avail) {
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_off2_polar, &ainum,
&nbor_pitch, &this->_threads_per_atom);
this->short_nbor_polar_avail = true;
}
this->k_udirect2b.set_size(GX,BX);
this->k_udirect2b.run(&this->atom->x, &this->atom->extra, &coeff_amtype, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->_fieldp, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &this->_aewald, &this->_off2_polar,
&_polar_dscale, &_polar_uscale);
this->time_pair.stop();
return GX;
}
// ---------------------------------------------------------------------------
// Calculate the real-space induced field, returning field and fieldp
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int HippoT::umutual2b(const int eflag, const int vflag) {
int ainum=this->ans->inum();
if (ainum == 0)
return 0;
int _nall=this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->time_pair.start();
// Build the short neighbor list if not done yet
if (!this->short_nbor_polar_avail) {
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &this->dev_short_nbor,
&this->_off2_polar, &ainum, &nbor_pitch,
&this->_threads_per_atom);
this->short_nbor_polar_avail = true;
}
this->k_umutual2b.set_size(GX,BX);
this->k_umutual2b.run(&this->atom->x, &this->atom->extra, &coeff_amtype, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_fieldp, &ainum, &_nall,
&nbor_pitch, &this->_threads_per_atom, &this->_aewald,
&this->_off2_polar, &_polar_dscale, &_polar_uscale);
this->time_pair.stop();
return GX;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute polar real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** HippoT::compute_polar_real(const int ago, const int inum_full,
const int nall, double **host_x,
int *host_type, int *host_amtype,
int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp,
double *host_pval, double *sublo, double *subhi,
tagint *tag, int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success,
const double aewald, const double felec,
const double off2_polar, double *host_q,
double *boxlo, double *prd, void **tep_ptr) {
this->acc_timers();
int eflag, vflag;
if (eatom) eflag=2;
else if (eflag_in) eflag=1;
else eflag=0;
if (vatom) vflag=2;
else if (vflag_in) vflag=1;
else vflag=0;
#ifdef LAL_NO_BLOCK_REDUCE
if (eflag) eflag=2;
if (vflag) vflag=2;
#endif
this->set_kernel(eflag,vflag);
// reallocate per-atom arrays, transfer data from the host
// and build the neighbor lists if needed
// NOTE:
// For now we invoke precompute() again here,
// to be able to turn on/off the udirect2b kernel (which comes before this)
// Once all the kernels are ready, precompute() is needed only once
// in the first kernel in a time step.
// We only need to cast uind and uinp from host to device here
// if the neighbor lists are rebuilt and other per-atom arrays
// (x, type, amtype, amgroup, rpole) are ready on the device.
int** firstneigh = nullptr;
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
host_uind, host_uinp, host_pval, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
// ------------------- Resize _tep array ------------------------
if (inum_full>this->_max_tep_size) {
this->_max_tep_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
this->_tep.resize(this->_max_tep_size*4);
}
*tep_ptr=this->_tep.host.begin();
this->_off2_polar = off2_polar;
this->_felec = felec;
this->_aewald = aewald;
const int red_blocks=polar_real(eflag,vflag);
// only copy answers (forces, energies and virial) back from the device
// in the last kernel (which is polar_real here)
this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
this->device->add_ans_object(this->ans);
this->hd_balancer.stop_timer();
// copy tep from device to host
this->_tep.update_host(this->_max_tep_size*4,false);
/*
printf("GPU lib: tep size = %d: max tep size = %d\n", this->_tep.cols(), _max_tep_size);
for (int i = 0; i < 10; i++) {
numtyp4* p = (numtyp4*)(&this->_tep[4*i]);
printf("i = %d; tep = %f %f %f\n", i, p->x, p->y, p->z);
}
*/
return firstneigh; // nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Calculate the polar real-space term, returning tep
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int HippoT::polar_real(const int eflag, const int vflag) {
int ainum=this->ans->inum();
if (ainum == 0)
return 0;
int _nall=this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->time_pair.start();
// Build the short neighbor list if not done yet
if (!this->short_nbor_polar_avail) {
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_off2_polar, &ainum,
&nbor_pitch, &this->_threads_per_atom);
this->short_nbor_polar_avail = true;
}
this->k_polar.set_size(GX,BX);
this->k_polar.run(&this->atom->x, &this->atom->extra,
&coeff_amtype, &coeff_amclass, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv, &this->_tep,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &this->_aewald, &this->_felec,
&this->_off2_polar, &_polar_dscale, &_polar_uscale);
this->time_pair.stop();
// Signal that short nbor list is not avail for the next time step
// do it here because polar_real() is the last kernel in a time step at this point
this->short_nbor_polar_avail = false;
return GX;
}
template class Hippo<PRECISION,ACC_PRECISION>;
}
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