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Added the dispersion real space term, which is for HIPPO.

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This commit is contained in:
Trung Nguyen
2021-09-21 10:55:38 -05:00
parent 42034bd1c9
commit a2fd784034
9 changed files with 234 additions and 28 deletions
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79
lib/gpu/lal_base_amoeba.cpp
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@ -33,6 +33,7 @@ template <class numtyp, class acctyp>
BaseAmoebaT::~BaseAmoeba() {
delete ans;
delete nbor;
k_dispersion.clear();
k_multipole.clear();
k_udirect2b.clear();
k_umutual2b.clear();
@ -54,6 +55,7 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall,
const int maxspecial15,
const double cell_size, const double gpu_split,
FILE *_screen, const void *pair_program,
const char *k_name_dispersion,
const char *k_name_multipole,
const char *k_name_udirect2b,
const char *k_name_umutual2b,
@ -90,8 +92,8 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall,
_block_size=device->pair_block_size();
_block_bio_size=device->block_bio_pair();
compile_kernels(*ucl_device,pair_program,k_name_multipole,k_name_udirect2b,
k_name_umutual2b,k_name_polar,k_name_short_nbor);
compile_kernels(*ucl_device,pair_program,k_name_dispersion,k_name_multipole,
k_name_udirect2b, k_name_umutual2b,k_name_polar,k_name_short_nbor);
if (_threads_per_atom>1 && gpu_nbor==0) {
nbor->packing(true);
@ -427,7 +429,74 @@ int** BaseAmoebaT::precompute(const int ago, const int inum_full, const int nall
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute polar real-space
// Reneighbor on GPU if necessary, and then compute dispersion real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** BaseAmoebaT::compute_dispersion_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 *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,
const double aewald, const double off2_disp,
double *host_q, double *boxlo, double *prd) {
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);
// 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 = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
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);
_off2_disp = off2_disp;
_aewald = aewald;
const int red_blocks=dispersion_real(eflag,vflag);
// leave the answers (forces, energies and virial) on the device,
// only copy them back in the last kernel (polar_real)
//ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
//device->add_ans_object(ans);
hd_balancer.stop_timer();
return firstneigh; // nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute multipole real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full,
@ -816,6 +885,7 @@ void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
template <class numtyp, class acctyp>
void BaseAmoebaT::compile_kernels(UCL_Device &dev, const void *pair_str,
const char *kname_dispersion,
const char *kname_multipole,
const char *kname_udirect2b,
const char *kname_umutual2b,
@ -828,7 +898,8 @@ void BaseAmoebaT::compile_kernels(UCL_Device &dev, const void *pair_str,
pair_program=new UCL_Program(dev);
std::string oclstring = device->compile_string()+" -DEVFLAG=1";
pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
k_dispersion.set_function(*pair_program,kname_dispersion);
k_multipole.set_function(*pair_program,kname_multipole);
k_udirect2b.set_function(*pair_program,kname_udirect2b);
k_umutual2b.set_function(*pair_program,kname_umutual2b);