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Feb2021 GPU Package Update - GPU Package Files

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This commit is contained in:
Michael Brown
2021-02-15 08:20:50 -08:00
parent 16004e8f45
commit e7e2d2323b
345 changed files with 13424 additions and 7708 deletions
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93
lib/gpu/lal_lj_tip4p_long.cpp
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@ -65,6 +65,12 @@ int LJTIP4PLongT::init(const int ntypes,
k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib");
k_pair_reneigh.set_function(*this->pair_program,"k_lj_tip4p_reneigh");
k_pair_newsite.set_function(*this->pair_program,"k_lj_tip4p_newsite");
#if defined(LAL_OCL_EV_JIT)
k_pair_distrib_noev.set_function(*this->pair_program_noev,
"k_lj_tip4p_long_distrib");
#else
k_pair_dt_sel = &k_pair_distrib;
#endif
TypeH = tH;
TypeO = tO;
@ -151,6 +157,9 @@ void LJTIP4PLongT::clear() {
k_pair_distrib.clear();
k_pair_reneigh.clear();
k_pair_newsite.clear();
#if defined(LAL_OCL_EV_JIT)
k_pair_distrib_noev.clear();
#endif
this->clear_atomic();
}
@ -164,19 +173,9 @@ double LJTIP4PLongT::host_memory_usage() const {
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
int LJTIP4PLongT::loop(const int eflag, const int vflag) {
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int eflag, vflag;
if (_eflag)
eflag=1;
else
eflag=0;
if (_vflag)
vflag=1;
else
vflag=0;
int ainum=this->ans->inum();
const int nall = this->atom->nall();
@ -210,8 +209,8 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
this->ansO.zero();
this->device->gpu->sync();
if(shared_types) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj,
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->_threads_per_atom,
@ -228,12 +227,19 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
&this->atom->q, &cutsq, &_qqrd2e, &_g_ewald,
&cut_coulsq, &cut_coulsqplus, &this->ansO);
}
#if defined(LAL_OCL_EV_JIT)
if (eflag || vflag) k_pair_dt_sel = &k_pair_distrib;
else k_pair_dt_sel = &k_pair_distrib_noev;
#endif
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/BX));
this->k_pair_distrib.set_size(GX,BX);
this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom,
&hneight, &m, &TypeO, &TypeH, &alpha,&this->atom->q, &this->ansO);
k_pair_dt_sel->set_size(GX,BX);
k_pair_dt_sel->run(&this->atom->x, &this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom, &hneight, &m, &TypeO, &TypeH,
&alpha,&this->atom->q, &this->ansO);
this->time_pair.stop();
return GX;
}
@ -269,22 +275,26 @@ void LJTIP4PLongT::copy_relations_data(int n, tagint *tag, int *map_array,
}
}
// ---------------------------------------------------------------------------
// Copy nbor list from host if necessary and then calculate forces, virials,..
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *ilist, int *numj, int **firstneigh,
const bool eflag, const bool vflag,
const bool eatom, const bool vatom,
int &host_start, const double cpu_time,
bool &success, double *host_q,
const int nlocal, double *boxlo, double *prd) {
const int nall, double **host_x, int *host_type,
int *ilist, int *numj, int **firstneigh,
const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom,
int &host_start, const double cpu_time,
bool &success, double *host_q,
const int nlocal, double *boxlo, double *prd) {
this->acc_timers();
int eflag, vflag;
if (eflag_in) eflag=2;
else eflag=0;
if (vflag_in) vflag=2;
else vflag=0;
this->set_kernel(eflag,vflag);
if (inum_full==0) {
host_start=0;
// Make sure textures are correct if realloc by a different hybrid style
@ -315,7 +325,7 @@ void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
t_ago = ago;
loop(eflag,vflag);
this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,inum);
this->device->add_ans_object(this->ans);
this->hd_balancer.stop_timer();
}
@ -325,16 +335,23 @@ void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** LJTIP4PLongT::compute(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, tagint *tag,
int *map_array, int map_size, int *sametag, int max_same,
int **nspecial, tagint **special, const bool eflag,
const bool vflag, 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) {
const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, tagint *tag,
int *map_array, int map_size, int *sametag,
int max_same, int **nspecial, tagint **special,
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 (eflag_in) eflag=2;
else eflag=0;
if (vflag_in) vflag=2;
else vflag=0;
this->set_kernel(eflag,vflag);
if (inum_full==0) {
host_start=0;
// Make sure textures are correct if realloc by a different hybrid style
@ -373,7 +390,7 @@ int** LJTIP4PLongT::compute(const int ago, const int inum_full,
t_ago = ago;
loop(eflag,vflag);
this->ans->copy_answers(eflag,vflag,eatom,vatom);
this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,inum);
this->device->add_ans_object(this->ans);
this->hd_balancer.stop_timer();