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Added and renamed API to make room for additional kernels (udirect2b only computes the field and fieldp, not accumulating forces, energies, nor virials)

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This commit is contained in:
Trung Nguyen
2021-09-01 14:37:11 -05:00
parent 07b60827c4
commit 785a794d39
9 changed files with 448 additions and 111 deletions
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155
lib/gpu/lal_base_amoeba.cpp
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@ -118,8 +118,9 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall,
if (ef_nall==0)
ef_nall=2000;
_max_tep_size=static_cast<int>(static_cast<double>(ef_nall)*1.10);
_tep.alloc(_max_tep_size*4,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE);
_max_alloc_size=static_cast<int>(static_cast<double>(ef_nall)*1.10);
_fieldp.alloc(_max_alloc_size*6,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE);
_tep.alloc(_max_alloc_size*4,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE);
dev_nspecial15.alloc(nall,*(this->ucl_device),UCL_READ_ONLY);
dev_special15.alloc(_maxspecial15*nall,*(this->ucl_device),UCL_READ_ONLY);
dev_special15_t.alloc(nall*_maxspecial15,*(this->ucl_device),UCL_READ_ONLY);
@ -149,6 +150,7 @@ void BaseAmoebaT::clear_atomic() {
ans->clear();
_tep.clear();
_fieldp.clear();
dev_nspecial15.clear();
dev_special15.clear();
dev_special15_t.clear();
@ -250,9 +252,9 @@ void BaseAmoebaT::compute(const int f_ago, const int inum_full, const int nall,
// ------------------- Resize _tep array ------------------------
if (nall>_max_tep_size) {
_max_tep_size=static_cast<int>(static_cast<double>(nall)*1.10);
_tep.resize(_max_tep_size*4);
if (nall>_max_alloc_size) {
_max_alloc_size=static_cast<int>(static_cast<double>(nall)*1.10);
_tep.resize(_max_alloc_size*4);
dev_nspecial15.clear();
dev_special15.clear();
@ -296,17 +298,17 @@ void BaseAmoebaT::compute(const int f_ago, const int inum_full, const int nall,
device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
boxlo, prd);
const int red_blocks=loop(eflag,vflag);
const int red_blocks=polar_real(eflag,vflag);
ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
device->add_ans_object(ans);
hd_balancer.stop_timer();
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary and then compute forces, virials, energies
// Reneighbor on GPU if necessary, and then compute polar real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** BaseAmoebaT::compute(const int ago, const int inum_full, const int nall,
int** BaseAmoebaT::compute_polar_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 **host_uind, double **host_uinp,
@ -336,9 +338,9 @@ int** BaseAmoebaT::compute(const int ago, const int inum_full, const int nall,
// ------------------- Resize _tep array ------------------------
if (nall>_max_tep_size) {
_max_tep_size=static_cast<int>(static_cast<double>(nall)*1.10);
_tep.resize(_max_tep_size*4);
if (nall>_max_alloc_size) {
_max_alloc_size=static_cast<int>(static_cast<double>(nall)*1.10);
_tep.resize(_max_alloc_size*4);
dev_nspecial15.clear();
dev_special15.clear();
@ -388,16 +390,16 @@ int** BaseAmoebaT::compute(const int ago, const int inum_full, const int nall,
device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
boxlo, prd);
const int red_blocks=loop(eflag,vflag);
const int red_blocks=polar_real(eflag,vflag);
ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
device->add_ans_object(ans);
hd_balancer.stop_timer();
// copy tep from device to host
_tep.update_host(_max_tep_size*4,false);
_tep.update_host(_max_alloc_size*4,false);
/*
printf("GPU lib: tep size = %d: max tep size = %d\n", this->_tep.cols(), _max_tep_size);
printf("GPU lib: tep size = %d: max tep size = %d\n", this->_tep.cols(), _max_alloc_size);
for (int i = 0; i < 10; i++) {
numtyp4* p = (numtyp4*)(&this->_tep[4*i]);
printf("i = %d; tep = %f %f %f\n", i, p->x, p->y, p->z);
@ -406,6 +408,101 @@ int** BaseAmoebaT::compute(const int ago, const int inum_full, const int nall,
return nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute the direct real space part
// of the permanent field
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** BaseAmoebaT::compute_udirect2b(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, double *host_q, double *boxlo,
double *prd, void** fieldp_ptr) {
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
set_kernel(eflag,vflag);
// ------------------- Resize _fieldp array ------------------------
if (nall>_max_alloc_size) {
_max_alloc_size=static_cast<int>(static_cast<double>(nall)*1.10);
_fieldp.resize(_max_alloc_size*8);
dev_nspecial15.clear();
dev_special15.clear();
dev_special15_t.clear();
dev_nspecial15.alloc(nall,*(this->ucl_device),UCL_READ_ONLY);
dev_special15.alloc(_maxspecial15*nall,*(this->ucl_device),UCL_READ_ONLY);
dev_special15_t.alloc(nall*_maxspecial15,*(this->ucl_device),UCL_READ_ONLY);
}
*fieldp_ptr=_fieldp.host.begin();
if (inum_full==0) {
host_start=0;
// Make sure textures are correct if realloc by a different hybrid style
resize_atom(0,nall,success);
zero_timers();
return nullptr;
}
hd_balancer.balance(cpu_time);
int inum=hd_balancer.get_gpu_count(ago,inum_full);
ans->inum(inum);
host_start=inum;
// Build neighbor list on GPU if necessary
if (ago==0) {
build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
sublo, subhi, tag, nspecial, special, nspecial15, special15,
success);
if (!success)
return nullptr;
atom->cast_q_data(host_q);
cast_extra_data(host_amtype, host_amgroup, host_rpole, nullptr, nullptr);
hd_balancer.start_timer();
} else {
atom->cast_x_data(host_x,host_type);
atom->cast_q_data(host_q);
cast_extra_data(host_amtype, host_amgroup, host_rpole, nullptr, nullptr);
hd_balancer.start_timer();
atom->add_x_data(host_x,host_type);
}
atom->add_q_data();
atom->add_extra_data();
*ilist=nbor->host_ilist.begin();
*jnum=nbor->host_acc.begin();
const int red_blocks=udirect2b(eflag,vflag);
//ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
//device->add_ans_object(ans);
hd_balancer.stop_timer();
// copy field and fieldp from device to host
//_fieldp.update_host(_max_field_size*8,false);
return nbor->host_jlist.begin()-host_start;
}
template <class numtyp, class acctyp>
double BaseAmoebaT::host_memory_usage_atomic() const {
return device->atom.host_memory_usage()+nbor->host_memory_usage()+
@ -446,20 +543,24 @@ void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
pextra[idx+3] = (numtyp)amgroup[i];
}
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = uind[i][0];
pextra[idx+1] = uind[i][1];
pextra[idx+2] = uind[i][2];
if (uind) {
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = uind[i][0];
pextra[idx+1] = uind[i][1];
pextra[idx+2] = uind[i][2];
}
}
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = uinp[i][0];
pextra[idx+1] = uinp[i][1];
pextra[idx+2] = uinp[i][2];
if (uinp) {
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = uinp[i][0];
pextra[idx+1] = uinp[i][1];
pextra[idx+2] = uinp[i][2];
}
}
}