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Fixed bugs in the multipole real-space part on the GPU; separately multipole real and polar real work correctly (along with udirect2b and umutual2b), but

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together they are conflicting due to the use of ans to copy forces back from device to host. The other 2 kernels (induce part) do not touch forces and energies.
This commit is contained in:
Trung Nguyen
2021-09-17 15:24:36 -05:00
parent d926705950
commit 2e6df83b9b
10 changed files with 123 additions and 104 deletions
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23
lib/gpu/lal_base_amoeba.cpp
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@ -252,8 +252,8 @@ void BaseAmoebaT::compute_polar_real_host_nbor(const int f_ago, const int inum_f
const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom,
int &host_start, const double cpu_time,
bool &success, const double off2_polar, const double felec,
double *host_q, const int nlocal,
bool &success, const double aewald, const double felec,
const double off2_polar, double *host_q, const int nlocal,
double *boxlo, double *prd, void **tep_ptr) {
acc_timers();
int eflag, vflag;
@ -440,7 +440,7 @@ int** BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full, co
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 felec, const double off2_mpole,
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;
@ -488,6 +488,7 @@ int** BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full, co
_off2_mpole = off2_mpole;
_felec = felec;
_aewald = aewald;
const int red_blocks=multipole_real(eflag,vflag);
ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
device->add_ans_object(ans);
@ -521,8 +522,8 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full, const i
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 off2_polar, double *host_q,
double *boxlo, double *prd, void** fieldp_ptr) {
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;
@ -560,6 +561,7 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full, const i
*fieldp_ptr=_fieldp.host.begin();
_off2_polar = off2_polar;
_aewald = aewald;
const int red_blocks=udirect2b(eflag,vflag);
// copy field and fieldp from device to host (_fieldp store both arrays, one after another)
@ -591,8 +593,8 @@ int** BaseAmoebaT::compute_umutual2b(const int ago, const int inum_full, const i
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 off2_polar, double *host_q,
double *boxlo, double *prd, void** fieldp_ptr) {
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;
@ -630,6 +632,7 @@ int** BaseAmoebaT::compute_umutual2b(const int ago, const int inum_full, const i
*fieldp_ptr=_fieldp.host.begin();
_off2_polar = off2_polar;
_aewald = aewald;
const int red_blocks=umutual2b(eflag,vflag);
// copy field and fieldp from device to host (_fieldp store both arrays, one after another)
@ -660,8 +663,9 @@ int** BaseAmoebaT::compute_polar_real(const int ago, const int inum_full, const
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 felec, const double off2_polar,
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
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;
@ -708,6 +712,7 @@ int** BaseAmoebaT::compute_polar_real(const int ago, const int inum_full, const
_off2_polar = off2_polar;
_felec = felec;
_aewald = aewald;
const int red_blocks=polar_real(eflag,vflag);
ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
device->add_ans_object(ans);