ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Refactored the API so that different off2 values are used for different kernels

Browse Source
This commit is contained in:
Trung Nguyen
2021-09-16 17:14:36 -05:00
parent a21095fded
commit 98c1a0178c
6 changed files with 92 additions and 75 deletions
Download Patch File Download Diff File Expand all files Collapse all files

36
lib/gpu/lal_amoeba_ext.cpp
View File

@ -36,8 +36,7 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const int maxspecial15,
const double cell_size, int &gpu_mode, FILE *screen,
const double aewald, const double felec,
const double off2, const double polar_dscale,
const double aewald, const double polar_dscale,
const double polar_uscale, int& tep_size) {
AMOEBAMF.clear();
gpu_mode=AMOEBAMF.device->gpu_mode();
@ -67,7 +66,7 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype,
host_special_polar_wscale, host_special_polar_piscale,
host_special_polar_pscale, nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split, screen,
aewald, felec, off2, polar_dscale, polar_uscale);
aewald, polar_dscale, polar_uscale);
AMOEBAMF.device->world_barrier();
if (message)
@ -87,7 +86,7 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype,
host_special_polar_wscale, host_special_polar_piscale,
host_special_polar_pscale, nlocal, nall, max_nbors,
maxspecial, maxspecial15, cell_size, gpu_split, screen,
aewald, felec, off2, polar_dscale, polar_uscale);
aewald, polar_dscale, polar_uscale);
AMOEBAMF.device->gpu_barrier();
if (message)
@ -111,16 +110,16 @@ int** amoeba_gpu_compute_udirect2b(const int ago, const int inum_full,
double **host_uind, double **host_uinp,
double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, int *nspecial15, tagint** special15,
const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
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, void **fieldp_ptr) {
bool &success, const double off2, double *host_q,
double *boxlo, double *prd, void **fieldp_ptr) {
return AMOEBAMF.compute_udirect2b(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, host_uind, host_uinp,
sublo, subhi, tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, host_q, boxlo, prd, fieldp_ptr);
cpu_time, success, off2, host_q, boxlo, prd, fieldp_ptr);
}
int** amoeba_gpu_compute_umutual2b(const int ago, const int inum_full,
@ -132,13 +131,13 @@ int** amoeba_gpu_compute_umutual2b(const int ago, const int inum_full,
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, void **fieldp_ptr) {
bool &success, const double off2, double *host_q,
double *boxlo, double *prd, void **fieldp_ptr) {
return AMOEBAMF.compute_umutual2b(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, host_uind, host_uinp,
sublo, subhi, tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, host_q, boxlo, prd, fieldp_ptr);
cpu_time, success, off2, host_q, boxlo, prd, fieldp_ptr);
}
int** amoeba_gpu_compute_polar_real(const int ago, const int inum_full,
@ -147,17 +146,16 @@ int** amoeba_gpu_compute_polar_real(const int ago, const int inum_full,
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, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
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, void **tep_ptr) {
bool &success, const double felec, const double off2,
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
return AMOEBAMF.compute_polar_real(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, host_uind, host_uinp,
sublo, subhi, tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom,
vatom, host_start, ilist, jnum, cpu_time, success,
host_q, boxlo, prd, tep_ptr);
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, felec, off2, host_q, boxlo, prd, tep_ptr);
}
double amoeba_gpu_bytes() {