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Added the API for the umutual kernel, needs work for storing the tdiptdip array

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Trung Nguyen
2021-09-09 17:22:09 -05:00
parent b654f293ee
commit a22923aee2
3 changed files with 41 additions and 23 deletions
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2
lib/gpu/lal_amoeba.cu
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@ -1012,7 +1012,7 @@ __kernel void k_amoeba_umutual2b(const __global numtyp4 *restrict x_,
numtyp scalek = factor_uscale; numtyp scalek = factor_uscale;
bcn[0] = bn[1] - ((numtyp)1.0-scalek*scale3)*rr3; bcn[0] = bn[1] - ((numtyp)1.0-scalek*scale3)*rr3;
bcn[1] = bn[2] - ((numtyp)1.0-scalek*scale5)*rr5; bcn[1] = bn[2] - ((numtyp)1.0-scalek*scale5)*rr5;
numtyp tdipdip[6]; numtyp tdipdip[6]; // the following tdipdip is incorrect!! needs work to store tdipdip
tdipdip[0] = -bcn[0] + bcn[1]*xr*xr; tdipdip[0] = -bcn[0] + bcn[1]*xr*xr;
tdipdip[1] = bcn[1]*xr*yr; tdipdip[1] = bcn[1]*xr*yr;
tdipdip[2] = bcn[1]*xr*zr; tdipdip[2] = bcn[1]*xr*zr;

54
lib/gpu/lal_amoeba_ext.cpp
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@ -105,6 +105,42 @@ void amoeba_gpu_clear() {
AMOEBAMF.clear(); AMOEBAMF.clear();
} }
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 **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,
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, 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);
}
int** amoeba_gpu_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, 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_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);
}
int** amoeba_gpu_compute_polar_real(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, const int nall, double **host_x, int *host_type,
int *host_amtype, int *host_amgroup, int *host_amtype, int *host_amgroup,
@ -124,24 +160,6 @@ int** amoeba_gpu_compute_polar_real(const int ago, const int inum_full,
host_q, boxlo, prd, tep_ptr); host_q, 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 **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,
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, 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);
}
double amoeba_gpu_bytes() { double amoeba_gpu_bytes() {
return AMOEBAMF.host_memory_usage(); return AMOEBAMF.host_memory_usage();
} }

8
src/GPU/pair_amoeba_gpu.cpp
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@ -74,7 +74,7 @@ int ** amoeba_gpu_compute_udirect2b(const int ago, const int inum, const int nal
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, double *prd, bool &success, double *host_q, double *boxlo, double *prd,
void **fieldp_ptr); void **fieldp_ptr);
/*
int ** amoeba_gpu_compute_umutual2b(const int ago, const int inum, const int nall, int ** amoeba_gpu_compute_umutual2b(const int ago, const int inum, const int nall,
double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_x, int *host_type, int *host_amtype, int *host_amgroup,
double **host_rpole, double **host_uind, double **host_uinp, double **host_rpole, double **host_uind, double **host_uinp,
@ -85,7 +85,7 @@ int ** amoeba_gpu_compute_umutual2b(const int ago, const int inum, const int nal
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, double *prd, bool &success, double *host_q, double *boxlo, double *prd,
void **fieldp_ptr); void **fieldp_ptr);
*/
int ** amoeba_gpu_compute_polar_real(const int ago, const int inum, const int nall, int ** amoeba_gpu_compute_polar_real(const int ago, const int inum, const int nall,
double **host_x, int *host_type, int *host_amtype, int *host_amgroup, double **host_x, int *host_type, int *host_amtype, int *host_amgroup,
double **host_rpole, double **host_uind, double **host_uinp, double **host_rpole, double **host_uind, double **host_uinp,
@ -1015,7 +1015,7 @@ void PairAmoebaGPU::umutual2b(double **field, double **fieldp)
PairAmoeba::umutual2b(field, fieldp); PairAmoeba::umutual2b(field, fieldp);
return; return;
} }
/*
int eflag=1, vflag=1; int eflag=1, vflag=1;
int nall = atom->nlocal + atom->nghost; int nall = atom->nlocal + atom->nghost;
int inum, host_start; int inum, host_start;
@ -1068,7 +1068,7 @@ void PairAmoebaGPU::umutual2b(double **field, double **fieldp)
fieldp[i][1] += fieldp_ptr[idx+1]; fieldp[i][1] += fieldp_ptr[idx+1];
fieldp[i][2] += fieldp_ptr[idx+2]; fieldp[i][2] += fieldp_ptr[idx+2];
} }
*/
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */