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Added classes for hippo/gpu, refactored BaseAmoeba and made room for the dispersion real-space term in hippo

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Trung Nguyen
2021-09-21 15:40:06 -05:00
parent a2fd784034
commit d77d5b7f0a
13 changed files with 3918 additions and 196 deletions
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19
lib/gpu/lal_base_amoeba.h
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@ -54,7 +54,7 @@ class BaseAmoeba {
int init_atomic(const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const int maxspecial15, const double cell_size,
const double gpu_split, FILE *screen, const void *pair_program,
const char *kname_dispersion, const char *kname_multipole,
const char *kname_multipole,
const char *kname_udirect2b, const char *kname_umutual2b,
const char *kname_polar, const char *kname_short_nbor);
@ -142,18 +142,6 @@ class BaseAmoeba {
int **&ilist, int **&numj, const double cpu_time, bool &success,
double *charge, double *boxlo, double *prd);
/// Compute dispersion real-space with device neighboring
int** compute_dispersion_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, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **numj, const double cpu_time, bool &success,
const double aewald, const double off2_disp, double *charge,
double *boxlo, double *prd);
/// Compute multipole real-space with device neighboring
int** compute_multipole_real(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *host_amtype,
@ -269,7 +257,7 @@ class BaseAmoeba {
// ------------------------- DEVICE KERNELS -------------------------
UCL_Program *pair_program;
UCL_Kernel k_dispersion, k_multipole, k_udirect2b, k_umutual2b, k_polar;
UCL_Kernel k_multipole, k_udirect2b, k_umutual2b, k_polar;
UCL_Kernel k_special15, k_short_nbor;
inline int block_size() { return _block_size; }
inline void set_kernel(const int eflag, const int vflag) {}
@ -291,11 +279,10 @@ class BaseAmoeba {
numtyp _off2_hal,_off2_repulse,_off2_disp,_off2_mpole,_off2_polar;
void compile_kernels(UCL_Device &dev, const void *pair_string,
const char *kname_dispersion, const char *kname_multipole,
const char *kname_multipole,
const char *kname_udirect2b, const char *kname_umutual2b,
const char *kname_polar, const char *kname_short_nbor);
virtual int dispersion_real(const int eflag, const int vflag) = 0;
virtual int multipole_real(const int eflag, const int vflag) = 0;
virtual int udirect2b(const int eflag, const int vflag) = 0;
virtual int umutual2b(const int eflag, const int vflag) = 0;