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Fix issues in dihedral_charmm_kokkos

This commit is contained in:
Stan Moore 2020-04-27 15:55:15 -06:00
parent b38e95f88c
commit 0b93b45f2a
1 changed files with 6 additions and 2 deletions
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8
src/KOKKOS/dihedral_charmm_kokkos.cpp
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@ -28,6 +28,7 @@
#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
#include "kokkos.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -69,6 +70,9 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
eflag = eflag_in;
vflag = vflag_in;
if (lmp->kokkos->neighflag == FULL)
error->all(FLERR,"Dihedral_style charmm/kk requires half neighbor list");
ev_init(eflag,vflag,0);
// insure pair->ev_tally() will use 1-4 virial contribution
@ -84,7 +88,7 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
d_eatom = k_eatom.template view<DeviceType>();
k_eatom_pair = Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType>("dihedral:eatom_pair",maxeatom);
d_eatom_pair = k_eatom.template view<DeviceType>();
d_eatom_pair = k_eatom_pair.template view<DeviceType>();
//}
}
if (vflag_atom) {
@ -93,7 +97,7 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"dihedral:vatom");
d_vatom = k_vatom.template view<DeviceType>();
k_vatom_pair = Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType>("dihedral:vatom_pair",maxvatom);
d_vatom_pair = k_vatom.template view<DeviceType>();
d_vatom_pair = k_vatom_pair.template view<DeviceType>();
//}
}