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Only transfer data arrays that are needed in each kernel

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This commit is contained in:
Trung Nguyen
2021-10-02 00:56:15 -05:00
parent f4d3d3a2b5
commit 5a6426bf96
2 changed files with 55 additions and 100 deletions
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102
lib/gpu/lal_hippo.cpp
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@ -314,23 +314,12 @@ int** HippoT::compute_dispersion_real(const int ago, const int inum_full,
const double cpu_time, bool &success,
const double aewald, const double off2_disp,
double *host_q, double *boxlo, double *prd) {
// 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)
// We only need to cast necesary data arrays from host to device here
// because the neighbor lists are rebuilt and other per-atom arrays
// (x, type) 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);
// cast necessary data arrays from host to device
this->cast_extra_data(host_amtype, host_amgroup, host_rpole,
nullptr, nullptr, nullptr);
this->atom->add_extra_data();
this->_off2_disp = off2_disp;
this->_aewald = aewald;
@ -344,7 +333,7 @@ int** HippoT::compute_dispersion_real(const int ago, const int inum_full,
this->hd_balancer.stop_timer();
return firstneigh; // nbor->host_jlist.begin()-host_start;
return nullptr; // nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
@ -407,25 +396,11 @@ int** HippoT::compute_multipole_real(const int ago, const int inum_full,
const double aewald, const double felec,
const double off2_mpole, double *host_q,
double *boxlo, double *prd, void **tep_ptr) {
// 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, host_pval, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
// cast necessary data arrays from host to device
this->cast_extra_data(nullptr, nullptr, nullptr, nullptr, nullptr, host_pval);
this->atom->add_extra_data();
// ------------------- Resize _tep array ------------------------
@ -451,7 +426,7 @@ int** HippoT::compute_multipole_real(const int ago, const int inum_full,
this->_tep.update_host(this->_max_tep_size*4,false);
return firstneigh; // nbor->host_jlist.begin()-host_start;
return nullptr; // nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
@ -516,17 +491,11 @@ int** HippoT::compute_udirect2b(const int ago, const int inum_full,
const double aewald, const double off2_polar,
double *host_q, double *boxlo, double *prd,
void** fieldp_ptr) {
// reallocate per-atom arrays, transfer data from the host
// and build the neighbor lists if needed
int** firstneigh = nullptr;
firstneigh = this->precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
host_uind, host_uinp, host_pval, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
// all the necessary data arrays are already copied from host to device
this->cast_extra_data(nullptr, nullptr, nullptr, host_uind, host_uinp, host_pval);
this->atom->add_extra_data();
// ------------------- Resize _fieldp array ------------------------
@ -544,7 +513,7 @@ int** HippoT::compute_udirect2b(const int ago, const int inum_full,
this->_fieldp.update_host(this->_max_fieldp_size*8,false);
return firstneigh; //nbor->host_jlist.begin()-host_start;
return nullptr; //nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
@ -608,17 +577,11 @@ int** HippoT::compute_umutual2b(const int ago, const int inum_full,
const double aewald, const double off2_polar,
double *host_q, double *boxlo, double *prd,
void** fieldp_ptr) {
// reallocate per-atom arrays, transfer extra data from the host
// and build the neighbor lists if needed
int** firstneigh = nullptr;
firstneigh = this->precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
host_uind, host_uinp, host_pval, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
// cast necessary data arrays from host to device
this->cast_extra_data(nullptr, nullptr, nullptr, host_uind, host_uinp, nullptr);
this->atom->add_extra_data();
// ------------------- Resize _fieldp array ------------------------
@ -636,7 +599,7 @@ int** HippoT::compute_umutual2b(const int ago, const int inum_full,
this->_fieldp.update_host(this->_max_fieldp_size*8,false);
return firstneigh; //nbor->host_jlist.begin()-host_start;
return nullptr; //nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
@ -698,23 +661,12 @@ int** HippoT::compute_polar_real(const int ago, const int inum_full,
const double aewald, const double felec,
const double off2_polar, double *host_q,
double *boxlo, double *prd, void **tep_ptr) {
// 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)
// 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,
host_uind, host_uinp, host_pval, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
// cast necessary data arrays from host to device
//this->cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
this->cast_extra_data(nullptr, nullptr, nullptr, host_uind, host_uinp, nullptr);
this->atom->add_extra_data();
// ------------------- Resize _tep array ------------------------
@ -740,7 +692,7 @@ int** HippoT::compute_polar_real(const int ago, const int inum_full,
this->_tep.update_host(this->_max_tep_size*4,false);
return firstneigh; // nbor->host_jlist.begin()-host_start;
return nullptr;
}
// ---------------------------------------------------------------------------