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Fixed bugs in the multipole real-space part on the GPU; separately multipole real and polar real work correctly (along with udirect2b and umutual2b), but

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together they are conflicting due to the use of ans to copy forces back from device to host. The other 2 kernels (induce part) do not touch forces and energies.
This commit is contained in:
Trung Nguyen
2021-09-17 15:24:36 -05:00
parent d926705950
commit 2e6df83b9b
10 changed files with 123 additions and 104 deletions
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15
lib/gpu/lal_base_amoeba.h
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@ -151,7 +151,7 @@ class BaseAmoeba {
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 felec, const double off2_mpole, double *charge,
const double aewald, const double felec, const double off2_mpole, double *charge,
double *boxlo, double *prd, void **tep_ptr);
/// Compute the real space part of the permanent field (udirect2b) with device neighboring
@ -165,7 +165,8 @@ class BaseAmoeba {
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 off2_polar, double *charge, double *boxlo, double *prd, void **fieldp_ptr);
const double aewald, const double off2_polar, double *charge,
double *boxlo, double *prd, void **fieldp_ptr);
/// Compute the real space part of the induced field (umutual2b) with device neighboring
int** compute_umutual2b(const int ago, const int inum_full, const int nall,
@ -178,7 +179,8 @@ class BaseAmoeba {
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 off2_polar, double *charge, double *boxlo, double *prd, void **fieldp_ptr);
const double aewald, const double off2_polar, double *charge,
double *boxlo, double *prd, void **fieldp_ptr);
/// Compute polar real-space with device neighboring
int** compute_polar_real(const int ago, const int inum_full, const int nall,
@ -190,7 +192,7 @@ class BaseAmoeba {
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 felec, const double off2_polar, double *charge,
const double aewald, const double felec, const double off2_polar, double *charge,
double *boxlo, double *prd, void **tep_ptr);
/// Compute polar real-space with host neighboring (not active for now)
@ -200,7 +202,7 @@ class BaseAmoeba {
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, const double felec, const double off2_polar,
const double cpu_time, bool &success, const double aewald, const double felec, const double off2_polar,
double *charge, const int nlocal, double *boxlo, double *prd, void **tep_ptr);
// -------------------------- DEVICE DATA -------------------------
@ -272,7 +274,8 @@ class BaseAmoeba {
bool short_nbor_avail;
UCL_D_Vec<int> *_nbor_data;
numtyp _felec,_off2_hal,_off2_repulse,_off2_dispersion,_off2_mpole,_off2_polar;
numtyp _aewald,_felec;
numtyp _off2_hal,_off2_repulse,_off2_dispersion,_off2_mpole,_off2_polar;
void compile_kernels(UCL_Device &dev, const void *pair_string,
const char *kname_multipole, const char *kname_udirect2b,