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Exposing fphi_uind to the gpu pair style, still keeping the part not ready though

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This commit is contained in:
Trung Nguyen
2022-09-02 14:55:20 -05:00
parent cad7e1b364
commit 21b7fb2fcf
6 changed files with 193 additions and 99 deletions
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200
lib/gpu/lal_base_amoeba.cpp
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@ -144,7 +144,7 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall,
_max_fieldp_size = _max_tep_size;
_fieldp.alloc(_max_fieldp_size*8,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE);
_max_thetai_size = _max_tep_size;
_max_thetai_size = 0;
_nmax = nall;
dev_nspecial15.alloc(nall,*(this->ucl_device),UCL_READ_ONLY);
@ -441,81 +441,6 @@ int** BaseAmoebaT::precompute(const int ago, const int inum_full, const int nall
return nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Prepare for umutual1: bspline_fill
// - reallocate per-atom arrays, thetai1, thetai2, thetai3, if needed
// - transfer extra data from host to device
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void BaseAmoebaT::precompute_induce(const int inum_full, const int bsorder,
double **host_thetai1, double **host_thetai2,
double **host_thetai3, int** host_igrid,
double* grid_brick_start, int nzlo_out,
int nzhi_out, int nylo_out, int nyhi_out,
int nxlo_out, int nxhi_out) {
_bsorder = bsorder;
// allocate or resize per-atom arrays
// _max_thetai_size, _max_tep_size and _max_fieldp_size are essentially _nmax
// will be consolidated once all terms are ready
if (_max_thetai_size == 0) {
_max_thetai_size = static_cast<int>(static_cast<double>(inum_full)*1.10);
_thetai1.alloc(_max_thetai_size*bsorder*4,*(this->ucl_device),UCL_READ_ONLY);
_thetai2.alloc(_max_thetai_size*bsorder*4,*(this->ucl_device),UCL_READ_ONLY);
_thetai3.alloc(_max_thetai_size*bsorder*4,*(this->ucl_device),UCL_READ_ONLY);
_igrid.alloc(_max_thetai_size*4,*(this->ucl_device),UCL_READ_ONLY);
_fdip_phi1.alloc(_max_thetai_size*10,*(this->ucl_device),UCL_WRITE_ONLY);
_fdip_phi2.alloc(_max_thetai_size*10,*(this->ucl_device),UCL_WRITE_ONLY);
_fdip_sum_phi.alloc(_max_thetai_size*20,*(this->ucl_device),UCL_WRITE_ONLY);
} else {
if (inum_full>_max_thetai_size) {
_max_thetai_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
_thetai1.resize(_max_thetai_size*bsorder*4);
_thetai2.resize(_max_thetai_size*bsorder*4);
_thetai3.resize(_max_thetai_size*bsorder*4);
_igrid.resize(_max_thetai_size*4);
_fdip_phi1.resize(_max_thetai_size*10);
_fdip_phi2.resize(_max_thetai_size*10);
_fdip_sum_phi.resize(_max_thetai_size*20);
}
}
UCL_H_Vec<double> dview;
// copy from host to device
dview.view(&host_thetai1[0][0],inum_full*bsorder*4,*(this->ucl_device));
ucl_copy(_thetai1,dview,false);
dview.view(&host_thetai2[0][0],inum_full*bsorder*4,*(this->ucl_device));
ucl_copy(_thetai2,dview,false);
dview.view(&host_thetai3[0][0],inum_full*bsorder*4,*(this->ucl_device));
ucl_copy(_thetai3,dview,false);
UCL_H_Vec<int> dview_int;
dview_int.view(&host_igrid[0][0],inum_full*4,*(this->ucl_device));
ucl_copy(_igrid,dview_int,false);
_nzlo_out = nzlo_out;
_nzhi_out = nzhi_out;
_nylo_out = nylo_out;
_nyhi_out = nyhi_out;
_nxlo_out = nxlo_out;
_nxhi_out = nxhi_out;
_ngridz = nzhi_out - nzlo_out + 1;
_ngridy = nyhi_out - nylo_out + 1;
_ngridx = nxhi_out - nxlo_out + 1;
_num_grid_points = _ngridx*_ngridy*_ngridz*2;
dview.view(grid_brick_start,_num_grid_points,*(this->ucl_device));
ucl_copy(_cgrid_brick,dview,false);
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute multipole real-space
// ---------------------------------------------------------------------------
@ -626,6 +551,98 @@ void BaseAmoebaT::compute_umutual2b(int *host_amtype, int *host_amgroup, double
// _fieldp.update_host(_max_fieldp_size*8,false);
}
// ---------------------------------------------------------------------------
// Prepare for umutual1() after bspline_fill() is done on host
// - reallocate per-atom arrays, thetai1, thetai2, thetai3, and igrid if needed
// host_thetai1, host_thetai2, host_thetai3 are allocated with nmax by bsordermax by 4
// host_igrid is allocated with nmax by by 4
// - transfer extra data from host to device
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void BaseAmoebaT::precompute_induce(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** host_igrid,
double* grid_brick_start, int nzlo_out,
int nzhi_out, int nylo_out, int nyhi_out,
int nxlo_out, int nxhi_out) {
_bsorder = bsorder;
// allocate or resize per-atom arrays
// _max_thetai_size, _max_tep_size and _max_fieldp_size are essentially _nmax
// will be consolidated once all terms are ready
if (_max_thetai_size == 0) {
_max_thetai_size = static_cast<int>(static_cast<double>(inum_full)*1.10);
_thetai1.alloc(_max_thetai_size*bsorder*4,*(this->ucl_device),UCL_READ_ONLY);
_thetai2.alloc(_max_thetai_size*bsorder*4,*(this->ucl_device),UCL_READ_ONLY);
_thetai3.alloc(_max_thetai_size*bsorder*4,*(this->ucl_device),UCL_READ_ONLY);
_igrid.alloc(_max_thetai_size*4,*(this->ucl_device),UCL_READ_ONLY);
_fdip_phi1.alloc(_max_thetai_size*10,*(this->ucl_device),UCL_WRITE_ONLY);
_fdip_phi2.alloc(_max_thetai_size*10,*(this->ucl_device),UCL_WRITE_ONLY);
_fdip_sum_phi.alloc(_max_thetai_size*20,*(this->ucl_device),UCL_WRITE_ONLY);
} else {
if (inum_full>_max_thetai_size) {
_max_thetai_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
_thetai1.resize(_max_thetai_size*bsorder*4);
_thetai2.resize(_max_thetai_size*bsorder*4);
_thetai3.resize(_max_thetai_size*bsorder*4);
_igrid.resize(_max_thetai_size*4);
_fdip_phi1.resize(_max_thetai_size*10);
_fdip_phi2.resize(_max_thetai_size*10);
_fdip_sum_phi.resize(_max_thetai_size*20);
}
}
UCL_H_Vec<double> dview;
dview.alloc(inum_full*bsorder*4,*(this->ucl_device));
// pack host data to device
for (int i = 0; i < inum_full; i++)
for (int j = 0; j < bsorder; j++) {
int idx = i*4*bsorder + 4*j;
dview[idx+0] = host_thetai1[i][j][0];
dview[idx+1] = host_thetai1[i][j][1];
dview[idx+2] = host_thetai1[i][j][2];
dview[idx+3] = host_thetai1[i][j][3];
}
ucl_copy(_thetai1,dview,false);
for (int i = 0; i < inum_full; i++)
for (int j = 0; j < bsorder; j++) {
int idx = i*4*bsorder + 4*j;
dview[idx+0] = host_thetai2[i][j][0];
dview[idx+1] = host_thetai2[i][j][1];
dview[idx+2] = host_thetai2[i][j][2];
dview[idx+3] = host_thetai2[i][j][3];
}
ucl_copy(_thetai2,dview,false);
for (int i = 0; i < inum_full; i++)
for (int j = 0; j < bsorder; j++) {
int idx = i*4*bsorder + 4*j;
dview[idx+0] = host_thetai3[i][j][0];
dview[idx+1] = host_thetai3[i][j][1];
dview[idx+2] = host_thetai3[i][j][2];
dview[idx+3] = host_thetai3[i][j][3];
}
ucl_copy(_thetai3,dview,false);
UCL_H_Vec<int> dview_int;
for (int i = 0; i < inum_full; i++) {
int idx = i*4;
dview_int[idx+0] = host_igrid[i][0];
dview_int[idx+1] = host_igrid[i][1];
dview_int[idx+2] = host_igrid[i][2];
}
ucl_copy(_igrid,dview_int,false);
}
// ---------------------------------------------------------------------------
// fphi_uind = induced potential from grid
// fphi_uind extracts the induced dipole potential from the particle mesh Ewald grid
@ -633,19 +650,22 @@ void BaseAmoebaT::compute_umutual2b(int *host_amtype, int *host_amgroup, double
template <class numtyp, class acctyp>
void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder,
double **host_thetai1, double **host_thetai2,
double **host_thetai3, int** igrid,
double *host_grid_brick_start, double **host_fdip_phi1,
double **host_fdip_phi2, double **host_fdip_sum_phi,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid,
double *host_grid_brick_start, void** host_fdip_phi1,
void **host_fdip_phi2, void **host_fdip_sum_phi,
int nzlo_out, int nzhi_out, int nylo_out, int nyhi_out,
int nxlo_out, int nxhi_out)
int nxlo_out, int nxhi_out, bool& first_iteration)
{
// allocation/resize and transfers (do this right after udirect?)
// allocation/resize and transfers before the first iteration
precompute_induce(inum_full, bsorder, host_thetai1, host_thetai2, host_thetai3,
igrid, host_grid_brick_start, nzlo_out, nzhi_out, nylo_out, nyhi_out,
nxlo_out, nxhi_out);
if (first_iteration) {
precompute_induce(inum_full, bsorder, host_thetai1, host_thetai2, host_thetai3,
igrid, host_grid_brick_start, nzlo_out, nzhi_out,
nylo_out, nyhi_out, nxlo_out, nxhi_out);
if (first_iteration) first_iteration = false;
}
// update the cgrid_brick with data host
_nzlo_out = nzlo_out;
@ -664,6 +684,14 @@ void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder,
ucl_copy(_cgrid_brick,dview,false);
const int red_blocks = fphi_uind();
_fdip_phi1.update_host(_max_thetai_size*10);
_fdip_phi2.update_host(_max_thetai_size*10);
_fdip_sum_phi.update_host(_max_thetai_size*20);
*host_fdip_phi1 = _fdip_phi1.host.begin();
*host_fdip_phi2 = _fdip_phi2.host.begin();
*host_fdip_sum_phi = _fdip_sum_phi.host.begin();
}
// ---------------------------------------------------------------------------