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Fix issues in pair_coul_debye_kokkos, pointed out by @weinbe2

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This commit is contained in:
Stan Gerald Moore
2021-03-18 11:55:04 -06:00
parent 42895ac6df
commit 4cbf8eb2f8
1 changed files with 11 additions and 21 deletions
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32
src/KOKKOS/pair_coul_debye_kokkos.cpp
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@ -56,9 +56,8 @@ PairCoulDebyeKokkos<DeviceType>::PairCoulDebyeKokkos(LAMMPS *lmp):PairCoulDebye(
template<class DeviceType>
PairCoulDebyeKokkos<DeviceType>::~PairCoulDebyeKokkos()
{
if (!copymode) {
if (allocated)
memoryKK->destroy_kokkos(k_cutsq, cutsq);
}
}
/* ---------------------------------------------------------------------- */
@ -125,15 +124,12 @@ void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// loop over neighbors of my atoms
copymode = 1;
EV_FLOAT ev = pair_compute<PairCoulDebyeKokkos<DeviceType>,void >
(this,(NeighListKokkos<DeviceType>*)list);
if (eflag) {
eng_vdwl += ev.evdwl;
if (eflag)
eng_coul += ev.ecoul;
}
if (vflag_global) {
virial[0] += ev.v[0];
virial[1] += ev.v[1];
@ -154,8 +150,6 @@ void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}
/* ----------------------------------------------------------------------
@ -214,6 +208,12 @@ void PairCoulDebyeKokkos<DeviceType>::allocate()
memory->destroy(cutsq);
memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_cut_ljsq = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("pair:cut_ljsq",n+1,n+1);
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
k_cut_coulsq = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("pair:cut_coulsq",n+1,n+1);
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulDebye::params",n+1,n+1);
params = k_params.template view<DeviceType>();
}
@ -250,16 +250,6 @@ void PairCoulDebyeKokkos<DeviceType>::init_style()
{
PairCoulDebye::init_style();
// error if rRESPA with inner levels
if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
if (respa)
error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
}
// irequest = neigh request made by parent class
neighflag = lmp->kokkos->neighflag;
@ -303,9 +293,9 @@ double PairCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
//k_cut_ljsq.h_view(i,j) = cutone*cutone;
k_cut_ljsq.h_view(i,j) = cutone*cutone;
k_cut_ljsq.template modify<LMPHostType>();
//k_cut_coulsq.h_view(i,j) = cutone*cutone;
k_cut_coulsq.h_view(i,j) = cutone*cutone;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();