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

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

Browse Source
This commit is contained in:
Trung Nguyen
2021-09-01 14:37:11 -05:00
parent 07b60827c4
commit 785a794d39
9 changed files with 448 additions and 111 deletions
Download Patch File Download Diff File Expand all files Collapse all files

24
lib/gpu/lal_base_amoeba.h
View File

@ -128,7 +128,7 @@ class BaseAmoeba {
tagint **special, int *nspecial15, tagint **special15,
bool &success);
/// Pair loop with host neighboring
/// Compute polar real-space with host neighboring (not active for now)
void compute(const int f_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,
@ -138,8 +138,8 @@ class BaseAmoeba {
const double cpu_time, bool &success, double *charge,
const int nlocal, double *boxlo, double *prd, void **tep_ptr);
/// Pair loop with device neighboring
int** compute(const int ago, const int inum_full, const int nall,
/// Compute polar real-space with device neighboring
int** 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, double *sublo, double *subhi,
@ -150,6 +150,17 @@ class BaseAmoeba {
int **ilist, int **numj, const double cpu_time, bool &success,
double *charge, double *boxlo, double *prd, void **tep_ptr);
/// Compute the direct real space part of the permanent field (udirect2b) with device neighboring
int** 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 **numj, const double cpu_time, bool &success,
double *charge, double *boxlo, double *prd, void **fieldp_ptr);
// -------------------------- DEVICE DATA -------------------------
/// Device Properties and Atom and Neighbor storage
@ -179,8 +190,8 @@ class BaseAmoeba {
double** uind, double** uinp);
/// Per-atom arrays
UCL_Vector<numtyp,numtyp> _tep;
int _max_tep_size;
UCL_Vector<numtyp,numtyp> _tep,_fieldp;
int _max_alloc_size;
// ------------------------ FORCE/ENERGY DATA -----------------------
@ -217,7 +228,8 @@ class BaseAmoeba {
void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k);
virtual int loop(const int eflag, const int vflag) = 0;
virtual int polar_real(const int eflag, const int vflag) = 0;
virtual int udirect2b(const int eflag, const int vflag) = 0;
};
}