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USER-DPD Kokkos: propagate the new neigh_modify options from efaa4c67

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Propogate the efaa4c67 changes to npair_ssa_kokkos from npair_kokkos that
support the new neigh_modify exclude molecule/intra and /inter options.
Note: npair_ssa_kokkos could inherit from npair_kokkos to avoid this kind
of missed change. Unfortunately, inheritance from templated classes is
both tricky and messy, and not worth the complexity in this case, IMHO.
This commit is contained in:
Tim Mattox
2017-10-05 14:11:15 -05:00
parent b0bba1976b
commit 4c6779cb0d
2 changed files with 13 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
src/KOKKOS/npair_ssa_kokkos.cpp
View File

@ -70,6 +70,7 @@ void NPairSSAKokkos<DeviceType>::copy_neighbor_info()
k_ex2_bit = neighborKK->k_ex2_bit;
k_ex_mol_group = neighborKK->k_ex_mol_group;
k_ex_mol_bit = neighborKK->k_ex_mol_bit;
k_ex_mol_intra = neighborKK->k_ex_mol_intra;
}
/* ----------------------------------------------------------------------
@ -217,8 +218,12 @@ int NPairSSAKokkosExecute<DeviceType>::exclusion(const int &i,const int &j,
if (nex_mol) {
for (m = 0; m < nex_mol; m++)
if (mask(i) & ex_mol_bit(m) && mask(j) & ex_mol_bit(m) &&
molecule(i) == molecule(j)) return 1;
if (ex_mol_intra[m]) { // intra-chain: exclude i-j pair if on same molecule
if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
molecule[i] == molecule[j]) return 1;
} else // exclude i-j pair if on different molecules
if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
molecule[i] != molecule[j]) return 1;
}
return 0;
@ -418,6 +423,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu
nex_mol,
k_ex_mol_group.view<DeviceType>(),
k_ex_mol_bit.view<DeviceType>(),
k_ex_mol_intra.view<DeviceType>(),
bboxhi,bboxlo,
domain->xperiodic,domain->yperiodic,domain->zperiodic,
domain->xprd_half,domain->yprd_half,domain->zprd_half);
@ -432,6 +438,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu
k_ex2_bit.sync<DeviceType>();
k_ex_mol_group.sync<DeviceType>();
k_ex_mol_bit.sync<DeviceType>();
k_ex_mol_intra.sync<DeviceType>();
k_bincount.sync<DeviceType>();
k_bins.sync<DeviceType>();
k_gbincount.sync<DeviceType>();

4
src/KOKKOS/npair_ssa_kokkos.h
View File

@ -76,6 +76,7 @@ class NPairSSAKokkos : public NPair {
DAT::tdual_int_1d k_ex1_bit,k_ex2_bit;
DAT::tdual_int_1d k_ex_mol_group;
DAT::tdual_int_1d k_ex_mol_bit;
DAT::tdual_int_1d k_ex_mol_intra;
// data from NBinSSA class
@ -123,6 +124,7 @@ class NPairSSAKokkosExecute
const int nex_mol;
const typename AT::t_int_1d_const ex_mol_group;
const typename AT::t_int_1d_const ex_mol_bit;
const typename AT::t_int_1d_const ex_mol_intra;
// data from NBinSSA class
@ -233,6 +235,7 @@ class NPairSSAKokkosExecute
const int & _nex_mol,
const typename AT::t_int_1d_const & _ex_mol_group,
const typename AT::t_int_1d_const & _ex_mol_bit,
const typename AT::t_int_1d_const & _ex_mol_intra,
const X_FLOAT *_bboxhi, const X_FLOAT* _bboxlo,
const int & _xperiodic, const int & _yperiodic, const int & _zperiodic,
const int & _xprd_half, const int & _yprd_half, const int & _zprd_half):
@ -266,6 +269,7 @@ class NPairSSAKokkosExecute
ex1_group(_ex1_group),ex2_group(_ex2_group),
ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_mol),
ex_mol_group(_ex_mol_group),ex_mol_bit(_ex_mol_bit),
ex_mol_intra(_ex_mol_intra),
xperiodic(_xperiodic),yperiodic(_yperiodic),zperiodic(_zperiodic),
xprd_half(_xprd_half),yprd_half(_yprd_half),zprd_half(_zprd_half) {