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Cleaned up and re-arranged the functions to reflect the order of calling in a time step

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This commit is contained in:
Trung Nguyen
2021-09-11 01:00:58 -05:00
parent 7f5a82dc54
commit c765861851
3 changed files with 493 additions and 530 deletions
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28
lib/gpu/lal_base_amoeba.cpp
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@ -101,9 +101,9 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall,
_nbor_data=&(nbor->dev_nbor);
}
bool allocate_packed = false;
bool alloc_packed=false;
success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,
_gpu_host,max_nbors,cell_size,allocate_packed,_threads_per_atom);
_gpu_host,max_nbors,cell_size,alloc_packed,_threads_per_atom);
if (success!=0)
return success;
@ -231,8 +231,6 @@ inline int BaseAmoebaT::build_nbor_list(const int inum, const int host_inum,
add_onefive_neighbors();
}
//nbor->copy_unpacked(inum,mn);
double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
if (bytes>_max_an_bytes)
_max_an_bytes=bytes;
@ -336,17 +334,17 @@ void BaseAmoebaT::compute_polar_real_host_nbor(const int f_ago, const int inum_f
template <class numtyp, class acctyp>
int** BaseAmoebaT::precompute(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_in, const bool vflag_in,
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) {
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_in, const bool vflag_in,
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) {
acc_timers();
int eflag, vflag;
if (eatom) eflag=2;