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Adding the repulsion kernel for hippo

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This commit is contained in:
Trung Nguyen
2021-09-28 23:24:34 -05:00
parent 6286a119b3
commit b95508125b
2 changed files with 129 additions and 2 deletions
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113
lib/gpu/lal_hippo.cpp
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@ -36,7 +36,9 @@ HippoT::Hippo() : BaseAmoeba<numtyp,acctyp>(),
template <class numtyp, class acctyp>
HippoT::~Hippo() {
clear();
k_repulsion.clear();
k_dispersion.clear();
}
template <class numtyp, class acctyp>
@ -71,6 +73,7 @@ int HippoT::init(const int ntypes, const int max_amtype, const int max_amclass,
return success;
// specific to HIPPO
k_repulsion.set_function(*(this->pair_program),"k_hippo_repulsion");
k_dispersion.set_function(*(this->pair_program),"k_hippo_dispersion");
// If atom type constants fit in shared memory use fast kernel
@ -154,10 +157,118 @@ double HippoT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(Hippo<numtyp,acctyp>);
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute repulsion
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** HippoT::compute_repulsion(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_repulse,
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 = this->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_repulse = off2_repulse;
this->_aewald = aewald;
const int red_blocks=repulsion(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 repulsion term, returning tep
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int HippoT::repulsion(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_repulse, &ainum,
&nbor_pitch, &this->_threads_per_atom);
k_repulsion.set_size(GX,BX);
k_repulsion.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_repulse);
this->time_pair.stop();
return GX;
}
// ---------------------------------------------------------------------------
// 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,