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Working hippo multipole real-space term, added helper functions in a separate file

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This commit is contained in:
Trung Nguyen
2021-09-24 16:44:43 -05:00
parent ad8164dfc0
commit e77df80ce2
7 changed files with 797 additions and 34 deletions
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109
lib/gpu/lal_hippo.cpp
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@ -56,6 +56,7 @@ int HippoT::init(const int ntypes, const int max_amtype, const int max_amclass,
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,
@ -69,7 +70,9 @@ int HippoT::init(const int ntypes, const int max_amtype, const int max_amclass,
if (success!=0)
return success;
// specific to HIPPO
k_dispersion.set_function(*(this->pair_program),"k_hippo_dispersion");
_pval.alloc(this->_max_tep_size,*(this->ucl_device),UCL_READ_ONLY,UCL_READ_ONLY);
// If atom type constants fit in shared memory use fast kernel
int lj_types=ntypes;
@ -98,8 +101,8 @@ int HippoT::init(const int ntypes, const int max_amtype, const int max_amclass,
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 = (numtyp)0;
host_write2[i].w = (numtyp)0;
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);
@ -262,6 +265,93 @@ int HippoT::dispersion_real(const int eflag, const int vflag) {
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 *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 = this->precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
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);
// ------------------- 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 (polar_real)
//ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
//device->add_ans_object(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
// ---------------------------------------------------------------------------
@ -290,13 +380,14 @@ int HippoT::multipole_real(const int eflag, const int vflag) {
&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, &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->k_multipole.run(&this->atom->x, &this->atom->extra, &_pval,
&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;