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More cleanup

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This commit is contained in:
Trung Nguyen
2021-09-17 23:24:23 -05:00
parent 78045d8f76
commit 5d801e985f
3 changed files with 82 additions and 68 deletions
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125
lib/gpu/lal_base_amoeba.cpp
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@ -21,7 +21,7 @@ namespace LAMMPS_AL {
extern Device<PRECISION,ACC_PRECISION> global_device;
template <class numtyp, class acctyp>
BaseAmoebaT::BaseAmoeba() : _compiled(false), _max_bytes(0), short_nbor_avail(false) {
BaseAmoebaT::BaseAmoeba() : _compiled(false), _max_bytes(0), short_nbor_polar_avail(false) {
device=&global_device;
ans=new Answer<numtyp,acctyp>();
nbor=new Neighbor();
@ -241,11 +241,12 @@ inline int BaseAmoebaT::build_nbor_list(const int inum, const int host_inum,
}
// ---------------------------------------------------------------------------
// Copy nbor list from host if necessary and then calculate forces, virials,..
// Copy nbor list from host if necessary and then calculate forces, virials
// for the polar real-space term
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void BaseAmoebaT::compute_polar_real_host_nbor(const int f_ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *host_amtype,
void BaseAmoebaT::compute_polar_real_host_nbor(const int f_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,
int *ilist, int *numj, int **firstneigh,
@ -432,17 +433,20 @@ int** BaseAmoebaT::precompute(const int ago, const int inum_full, const int nall
// Reneighbor on GPU if necessary, and then compute polar real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** BaseAmoebaT::compute_multipole_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 felec, const double off2_mpole,
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
int** BaseAmoebaT::compute_multipole_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 felec,
const double off2_mpole, double *host_q,
double *boxlo, double *prd, void **tep_ptr) {
acc_timers();
int eflag, vflag;
if (eatom) eflag=2;
@ -492,7 +496,8 @@ int** BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full, co
_aewald = aewald;
const int red_blocks=multipole_real(eflag,vflag);
// leave the answers (forces, energies and virial) on the device, only copy them back in the last kernel (polar_real)
// 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);
@ -516,18 +521,21 @@ int** BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full, co
// 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 **host_uind, double **host_uinp,
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_polar,
double *host_q, double *boxlo, double *prd, void** fieldp_ptr) {
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 **host_uind, double **host_uinp,
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_polar,
double *host_q, double *boxlo, double *prd,
void** fieldp_ptr) {
acc_timers();
int eflag, vflag;
if (eatom) eflag=2;
@ -587,18 +595,21 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full, const i
// of the induced field
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** BaseAmoebaT::compute_umutual2b(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,
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_polar,
double *host_q, double *boxlo, double *prd, void** fieldp_ptr) {
int** BaseAmoebaT::compute_umutual2b(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,
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_polar,
double *host_q, double *boxlo, double *prd,
void** fieldp_ptr) {
acc_timers();
int eflag, vflag;
if (eatom) eflag=2;
@ -657,19 +668,21 @@ int** BaseAmoebaT::compute_umutual2b(const int ago, const int inum_full, const i
// Reneighbor on GPU if necessary, and then compute polar real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
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,
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 felec,
const double off2_polar, double *host_q, double *boxlo,
double *prd, void **tep_ptr) {
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,
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 felec,
const double off2_polar, double *host_q,
double *boxlo, double *prd, void **tep_ptr) {
acc_timers();
int eflag, vflag;
if (eatom) eflag=2;
@ -719,7 +732,8 @@ int** BaseAmoebaT::compute_polar_real(const int ago, const int inum_full, const
_aewald = aewald;
const int red_blocks=polar_real(eflag,vflag);
// only copy answers (forces, energies and virial) back from the device in the last kernel (which is polar_real here)
// only copy answers (forces, energies and virial) back from the device
// in the last kernel (which is polar_real here)
ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
device->add_ans_object(ans);
@ -746,8 +760,7 @@ double BaseAmoebaT::host_memory_usage_atomic() const {
template <class numtyp, class acctyp>
void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
double** uind, double** uinp) {
double** uind, double** uinp) {
// signal that we need to transfer extra data from the host
atom->extra_data_unavail();