ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Working on the multipole real-space term of hippo

Browse Source
This commit is contained in:
Trung Nguyen
2021-09-25 12:25:34 -05:00
parent e77df80ce2
commit 78ef0d631f
7 changed files with 207 additions and 63 deletions
Download Patch File Download Diff File Expand all files Collapse all files

133
lib/gpu/lal_hippo.cpp
View File

@ -155,6 +155,102 @@ 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
// ---------------------------------------------------------------------------
@ -201,9 +297,9 @@ int** HippoT::compute_dispersion_real(const int ago, const int inum_full,
// (x, type, amtype, amgroup, rpole) are ready on the device.
int** firstneigh = nullptr;
firstneigh = this->precompute(ago, inum_full, nall, host_x, host_type,
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
nullptr, nullptr, sublo, subhi, tag,
nullptr, nullptr, nullptr, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
@ -270,19 +366,20 @@ int HippoT::dispersion_real(const int eflag, const int vflag) {
// ---------------------------------------------------------------------------
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) {
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;
@ -311,9 +408,9 @@ int** HippoT::compute_multipole_real(const int ago, const int inum_full,
// (x, type, amtype, amgroup, rpole) are ready on the device.
int** firstneigh = nullptr;
firstneigh = this->precompute(ago, inum_full, nall, host_x, host_type,
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
nullptr, nullptr, sublo, subhi, tag,
nullptr, nullptr, host_pval, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
@ -380,7 +477,7 @@ 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, &_pval,
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,