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Adding API for the repulsion term to hippo/gpu

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This commit is contained in:
Trung Nguyen
2021-09-28 23:42:04 -05:00
parent b95508125b
commit 17edd797a7
6 changed files with 104 additions and 4 deletions
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16
lib/gpu/lal_hippo.cpp
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@ -173,7 +173,7 @@ int** HippoT::compute_repulsion(const int ago, const int inum_full,
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) {
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
this->acc_timers();
int eflag, vflag;
if (eatom) eflag=2;
@ -210,6 +210,14 @@ int** HippoT::compute_repulsion(const int ago, const int inum_full,
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_repulse = off2_repulse;
this->_aewald = aewald;
const int red_blocks=repulsion(eflag,vflag);
@ -222,6 +230,10 @@ int** HippoT::compute_repulsion(const int ago, const int inum_full,
this->hd_balancer.stop_timer();
// copy tep from device to host
this->_tep.update_host(this->_max_tep_size*4,false);
return firstneigh; // nbor->host_jlist.begin()-host_start;
}
@ -257,7 +269,7 @@ int HippoT::repulsion(const int eflag, const int vflag) {
&coeff_amtype, &coeff_amclass, &sp_nonpolar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv,
&this->ans->force, &this->ans->engv, &this->_tep,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &this->_aewald,
&this->_off2_repulse);