diff --git a/src/.gitignore b/src/.gitignore index 6e2a8b92c9..115291c39a 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -580,6 +580,8 @@ /compute_ke_eff.h /compute_ke_rigid.cpp /compute_ke_rigid.h +/compute_local_comp_atom.cpp +/compute_local_comp_atom.h /compute_meso_e_atom.cpp /compute_meso_e_atom.h /compute_meso_rho_atom.cpp diff --git a/src/EXTRA-COMPUTE/compute_local_comp_atom.cpp b/src/EXTRA-COMPUTE/compute_local_comp_atom.cpp index 02c1444fbf..02ab91d969 100644 --- a/src/EXTRA-COMPUTE/compute_local_comp_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_local_comp_atom.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: Megan McCarthy (SNL), Stan Moore (SNL) + Contributing author: Megan McCarthy (SNL) ------------------------------------------------------------------------- */ #include "compute_local_comp_atom.h" @@ -70,7 +70,6 @@ ComputeLocalCompAtom::~ComputeLocalCompAtom() if (copymode) return; memory->destroy(result); - } /* ---------------------------------------------------------------------- */ @@ -108,7 +107,6 @@ void ComputeLocalCompAtom::init() auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); if (cutflag) req->set_cutoff(cutoff); - } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index ede766cbf8..a842a169c0 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -96,6 +96,8 @@ action compute_coord_atom_kokkos.cpp action compute_coord_atom_kokkos.h action compute_erotate_sphere_kokkos.cpp action compute_erotate_sphere_kokkos.h +action compute_local_comp_atom_kokkos.cpp compute_local_comp_atom.cpp +action compute_local_comp_atom_kokkos.h compute_local_comp_atom.h action compute_orientorder_atom_kokkos.cpp action compute_orientorder_atom_kokkos.h action compute_temp_deform_kokkos.cpp diff --git a/src/KOKKOS/compute_local_comp_atom_kokkos.cpp b/src/KOKKOS/compute_local_comp_atom_kokkos.cpp index 9360cbd82a..356efea2f1 100644 --- a/src/KOKKOS/compute_local_comp_atom_kokkos.cpp +++ b/src/KOKKOS/compute_local_comp_atom_kokkos.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: Megan McCarthy (SNL), Stan Moore (SNL) + Contributing author: Megan McCarthy (SNL) ------------------------------------------------------------------------- */ #include "compute_local_comp_atom_kokkos.h" @@ -42,13 +42,11 @@ template ComputeLocalCompAtomKokkos::ComputeLocalCompAtomKokkos(LAMMPS *lmp, int narg, char **arg) : ComputeLocalCompAtom(lmp, narg, arg) { - kokkosable = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; - } /* ---------------------------------------------------------------------- */ @@ -59,7 +57,6 @@ ComputeLocalCompAtomKokkos::~ComputeLocalCompAtomKokkos() if (copymode) return; memoryKK->destroy_kokkos(k_result,result); - } /* ---------------------------------------------------------------------- */ @@ -82,7 +79,6 @@ void ComputeLocalCompAtomKokkos::init() template void ComputeLocalCompAtomKokkos::compute_peratom() { - invoked_peratom = update->ntimestep; // grow result array if necessary @@ -124,14 +120,12 @@ void ComputeLocalCompAtomKokkos::compute_peratom() k_result.modify(); k_result.sync_host(); - } template KOKKOS_INLINE_FUNCTION void ComputeLocalCompAtomKokkos::operator()(TagComputeLocalCompAtom, const int &ii) const { - const int i = d_ilist[ii]; if (mask[i] & groupbit) {