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Added and renamed API to make room for additional kernels (udirect2b only computes the field and fieldp, not accumulating forces, energies, nor virials)

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Trung Nguyen
2021-09-01 14:37:11 -05:00
parent 07b60827c4
commit 785a794d39
9 changed files with 448 additions and 111 deletions
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31
lib/gpu/lal_amoeba_ext.cpp
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@ -105,7 +105,7 @@ void amoeba_gpu_clear() {
AMOEBAMF.clear();
}
int** amoeba_gpu_compute_n(const int ago, const int inum_full,
int** amoeba_gpu_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,
@ -116,7 +116,7 @@ int** amoeba_gpu_compute_n(const int ago, const int inum_full,
int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo,
double *prd, void **tep_ptr) {
return AMOEBAMF.compute(ago, inum_full, nall, host_x, host_type,
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,
@ -124,18 +124,21 @@ int** amoeba_gpu_compute_n(const int ago, const int inum_full,
host_q, boxlo, prd, tep_ptr);
}
void amoeba_gpu_compute(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,
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, void **tep_ptr) {
AMOEBAMF.compute(ago,inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, host_uind, host_uinp,
ilist, numj, firstneigh, eflag, vflag, eatom, vatom,
host_start, cpu_time, success, host_q, nlocal, boxlo, prd, tep_ptr);
int** amoeba_gpu_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 *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,
int **ilist, int **jnum, const double cpu_time,
bool &success, 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, sublo, subhi,
tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, host_q, boxlo, prd, fieldp_ptr);
}
double amoeba_gpu_bytes() {