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Refactored precompute_induce to overlap data transfers with kernel launches

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This commit is contained in:
Trung Nguyen
2022-09-18 15:09:26 -05:00
parent 62ecf98cda
commit f9f777b099
5 changed files with 51 additions and 12 deletions
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11
lib/gpu/lal_amoeba_ext.cpp
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@ -162,6 +162,17 @@ void amoeba_gpu_compute_polar_real(int *host_amtype, int *host_amgroup, double *
eflag_in, vflag_in, eatom, vatom, aewald, felec, off2, tep_ptr);
}
void amoeba_gpu_precompute_induce(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid,
const int nzlo_out, const int nzhi_out,
const int nylo_out, const int nyhi_out,
const int nxlo_out, const int nxhi_out) {
AMOEBAMF.precompute_induce(inum_full, bsorder, host_thetai1, host_thetai2,
host_thetai3, igrid, nzlo_out, nzhi_out,
nylo_out, nyhi_out, nxlo_out, nxhi_out);
}
void amoeba_gpu_fphi_uind(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid, double ****host_grid_brick,

15
lib/gpu/lal_base_amoeba.cpp
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@ -580,7 +580,7 @@ void BaseAmoebaT::precompute_induce(const int inum_full, const int bsorder,
_thetai1.alloc(_max_thetai_size*bsorder,*(this->ucl_device),UCL_READ_ONLY);
_thetai2.alloc(_max_thetai_size*bsorder,*(this->ucl_device),UCL_READ_ONLY);
_thetai3.alloc(_max_thetai_size*bsorder,*(this->ucl_device),UCL_READ_ONLY);
_igrid.alloc(_max_thetai_size*4,*(this->ucl_device),UCL_READ_ONLY);
_igrid.alloc(_max_thetai_size*4,*(this->ucl_device),UCL_WRITE_ONLY,UCL_READ_ONLY);
_fdip_phi1.alloc(_max_thetai_size*10,*(this->ucl_device),UCL_READ_WRITE);
_fdip_phi2.alloc(_max_thetai_size*10,*(this->ucl_device),UCL_READ_WRITE);
@ -674,7 +674,7 @@ void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** host_igrid,
double ****host_grid_brick,
void** host_fdip_phi1,
void **host_fdip_phi1,
void **host_fdip_phi2,
void **host_fdip_sum_phi,
const int nzlo_out, const int nzhi_out,
@ -682,16 +682,7 @@ void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder,
const int nxlo_out, const int nxhi_out,
bool& first_iteration)
{
// allocation/resize and transfers before the first iteration
if (first_iteration) {
precompute_induce(inum_full, bsorder, host_thetai1, host_thetai2,
host_thetai3, host_igrid, nzlo_out, nzhi_out,
nylo_out, nyhi_out, nxlo_out, nxhi_out);
first_iteration = false;
}
// TODO: find out why this host alloc helps the cgrid_brick update_device() work correcly
// TODO: find out why this (dummy) host alloc helps the cgrid_brick update_device() work correcly
UCL_H_Vec<numtyp> hdummy;
hdummy.alloc(1, *(this->ucl_device), UCL_READ_ONLY);

11
lib/gpu/lal_hippo_ext.cpp
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@ -193,6 +193,17 @@ void hippo_gpu_compute_polar_real(int *host_amtype, int *host_amgroup, double **
eflag_in, vflag_in, eatom, vatom, aewald, felec, off2, tep_ptr);
}
void hippo_gpu_precompute_induce(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid,
const int nzlo_out, const int nzhi_out,
const int nylo_out, const int nyhi_out,
const int nxlo_out, const int nxhi_out) {
HIPPOMF.precompute_induce(inum_full, bsorder, host_thetai1, host_thetai2,
host_thetai3, igrid, nzlo_out, nzhi_out,
nylo_out, nyhi_out, nxlo_out, nxhi_out);
}
void hippo_gpu_fphi_uind(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid, double ****host_grid_brick,

13
src/GPU/pair_amoeba_gpu.cpp
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@ -88,6 +88,13 @@ void amoeba_gpu_compute_umutual2b(int *host_amtype, int *host_amgroup,
void amoeba_gpu_update_fieldp(void **fieldp_ptr);
void amoeba_gpu_precompute_induce(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid,
const int nzlo_out, const int nzhi_out,
const int nylo_out, const int nyhi_out,
const int nxlo_out, const int nxhi_out);
void amoeba_gpu_fphi_uind(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid,
@ -294,6 +301,12 @@ void PairAmoebaGPU::induce()
first_induce_iteration = true;
amoeba_gpu_precompute_induce(atom->nlocal, bsorder, thetai1,
thetai2, thetai3, igrid,
ic_kspace->nzlo_out, ic_kspace->nzhi_out,
ic_kspace->nylo_out, ic_kspace->nyhi_out,
ic_kspace->nxlo_out, ic_kspace->nxhi_out);
// set cutoffs, taper coeffs, and PME params
// create qfac here, free at end of polar()

13
src/GPU/pair_hippo_gpu.cpp
View File

@ -105,6 +105,13 @@ void hippo_gpu_compute_umutual2b(int *host_amtype, int *host_amgroup,
void hippo_gpu_update_fieldp(void **fieldp_ptr);
void hippo_gpu_precompute_induce(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid,
const int nzlo_out, const int nzhi_out,
const int nylo_out, const int nyhi_out,
const int nxlo_out, const int nxhi_out);
void hippo_gpu_fphi_uind(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid,
@ -419,6 +426,12 @@ void PairHippoGPU::induce()
first_induce_iteration = true;
hippo_gpu_precompute_induce(atom->nlocal, bsorder, thetai1,
thetai2, thetai3, igrid,
ic_kspace->nzlo_out, ic_kspace->nzhi_out,
ic_kspace->nylo_out, ic_kspace->nyhi_out,
ic_kspace->nxlo_out, ic_kspace->nxhi_out);
// set cutoffs, taper coeffs, and PME params
// create qfac here, free at end of polar()