diff --git a/src/KOKKOS/dynamical_matrix_kokkos.cpp b/src/KOKKOS/dynamical_matrix_kokkos.cpp index e4c454c7f2..d59bdc233d 100644 --- a/src/KOKKOS/dynamical_matrix_kokkos.cpp +++ b/src/KOKKOS/dynamical_matrix_kokkos.cpp @@ -118,7 +118,7 @@ void DynamicalMatrixKokkos::setup() force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); } - else if (force->pair) force->pair->compute_dummy(eflag,vflag); + else if (force->pair) force->pair->compute_dummy(eflag,vflag,0); update->setupflag = 0; lmp->kokkos->auto_sync = 0; diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index fca7a16e62..4bd983221b 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -172,7 +172,7 @@ void MinKokkos::setup(int flag) force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); } - else if (force->pair) force->pair->compute_dummy(eflag,vflag); + else if (force->pair) force->pair->compute_dummy(eflag,vflag,0); if (atom->molecular != Atom::ATOMIC) { if (force->bond) { @@ -203,7 +203,7 @@ void MinKokkos::setup(int flag) atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); force->kspace->compute(eflag,vflag); atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); - } else force->kspace->compute_dummy(eflag,vflag); + } else force->kspace->compute_dummy(eflag,vflag,0); } modify->setup_pre_reverse(eflag,vflag); @@ -281,7 +281,7 @@ void MinKokkos::setup_minimal(int flag) force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); } - else if (force->pair) force->pair->compute_dummy(eflag,vflag); + else if (force->pair) force->pair->compute_dummy(eflag,vflag,0); if (atom->molecular != Atom::ATOMIC) { if (force->bond) { @@ -312,7 +312,7 @@ void MinKokkos::setup_minimal(int flag) atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); force->kspace->compute(eflag,vflag); atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); - } else force->kspace->compute_dummy(eflag,vflag); + } else force->kspace->compute_dummy(eflag,vflag,0); } modify->setup_pre_reverse(eflag,vflag); diff --git a/src/KOKKOS/third_order_kokkos.cpp b/src/KOKKOS/third_order_kokkos.cpp index 569a94a773..761165d99a 100644 --- a/src/KOKKOS/third_order_kokkos.cpp +++ b/src/KOKKOS/third_order_kokkos.cpp @@ -118,7 +118,7 @@ void ThirdOrderKokkos::setup() force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); } - else if (force->pair) force->pair->compute_dummy(eflag,vflag); + else if (force->pair) force->pair->compute_dummy(eflag,vflag,0); update->setupflag = 0; lmp->kokkos->auto_sync = 0; diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index a492b5a9c9..b711d8108f 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -122,8 +122,7 @@ void VerletKokkos::setup(int flag) atomKK->sync(force->pair->execution_space,force->pair->datamask_read); force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); - } - else if (force->pair) force->pair->compute_dummy(eflag,vflag); + } else if (force->pair) force->pair->compute_dummy(eflag,vflag,0); if (atom->molecular != Atom::ATOMIC) { if (force->bond) { @@ -154,7 +153,7 @@ void VerletKokkos::setup(int flag) atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); force->kspace->compute(eflag,vflag); atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); - } else force->kspace->compute_dummy(eflag,vflag); + } else force->kspace->compute_dummy(eflag,vflag,0); } modify->setup_pre_reverse(eflag,vflag); @@ -213,8 +212,7 @@ void VerletKokkos::setup_minimal(int flag) atomKK->sync(force->pair->execution_space,force->pair->datamask_read); force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); - } - else if (force->pair) force->pair->compute_dummy(eflag,vflag); + } else if (force->pair) force->pair->compute_dummy(eflag,vflag,0); if (atom->molecular != Atom::ATOMIC) { if (force->bond) { @@ -245,7 +243,7 @@ void VerletKokkos::setup_minimal(int flag) atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); force->kspace->compute(eflag,vflag); atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); - } else force->kspace->compute_dummy(eflag,vflag); + } else force->kspace->compute_dummy(eflag,vflag,0); } modify->setup_pre_reverse(eflag,vflag); diff --git a/src/kspace.cpp b/src/kspace.cpp index 2de25d6e86..8ab7a11eda 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -181,9 +181,9 @@ void KSpace::triclinic_check() /* ---------------------------------------------------------------------- */ -void KSpace::compute_dummy(int eflag, int vflag) +void KSpace::compute_dummy(int eflag, int vflag, int alloc) { - ev_init(eflag,vflag); + ev_init(eflag,vflag,alloc); } /* ---------------------------------------------------------------------- diff --git a/src/kspace.h b/src/kspace.h index 86e9a29bd2..0a3db05ee7 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -141,7 +141,7 @@ class KSpace : protected Pointers { void triclinic_check(); void modify_params(int, char **); void *extract(const char *); - void compute_dummy(int, int); + void compute_dummy(int eflag, int vflag, int alloc = 1); // triclinic diff --git a/src/pair.cpp b/src/pair.cpp index 52fea894df..896957c087 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -741,9 +741,9 @@ double Pair::mix_distance(double sig1, double sig2) /* ---------------------------------------------------------------------- */ -void Pair::compute_dummy(int eflag, int vflag) +void Pair::compute_dummy(int eflag, int vflag, int alloc) { - ev_init(eflag,vflag); + ev_init(eflag,vflag,alloc); } /* ---------------------------------------------------------------------- */ diff --git a/src/pair.h b/src/pair.h index ce9e189aa5..461d0c121b 100644 --- a/src/pair.h +++ b/src/pair.h @@ -140,7 +140,7 @@ class Pair : protected Pointers { void write_file(int, char **); void init_bitmap(double, double, int, int &, int &, int &, int &); virtual void modify_params(int, char **); - void compute_dummy(int, int); + void compute_dummy(int eflag, int vflag, int alloc = 1); // need to be public, so can be called by pair_style reaxc