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Add missing tag sync in fix_qeq_reax_kokkos

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This commit is contained in:
Stan Moore
2019-05-28 10:21:29 -06:00
parent eea67bf3bf
commit e44c877738
2 changed files with 12 additions and 3 deletions
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13
src/KOKKOS/fix_qeq_reax_kokkos.cpp
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@ -58,7 +58,7 @@ FixQEqReaxKokkos(LAMMPS *lmp, int narg, char **arg) :
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | Q_MASK | TYPE_MASK;
datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | Q_MASK | TYPE_MASK | TAG_MASK;
datamask_modify = Q_MASK | X_MASK;
nmax = nmax = m_cap = 0;
@ -164,6 +164,9 @@ void FixQEqReaxKokkos<DeviceType>::init_shielding_k()
template<class DeviceType>
void FixQEqReaxKokkos<DeviceType>::init_hist()
{
k_s_hist.clear_sync_state();
k_t_hist.clear_sync_state();
Kokkos::deep_copy(d_s_hist,0.0);
Kokkos::deep_copy(d_t_hist,0.0);
@ -189,7 +192,6 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
if (update->ntimestep % nevery) return;
atomKK->sync(execution_space,datamask_read);
atomKK->modified(execution_space,datamask_modify);
x = atomKK->k_x.view<DeviceType>();
v = atomKK->k_v.view<DeviceType>();
@ -273,6 +275,8 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
// free duplicated memory
if (need_dup)
dup_o = decltype(dup_o)();
atomKK->modified(execution_space,datamask_modify);
}
/* ---------------------------------------------------------------------- */
@ -1199,9 +1203,12 @@ double FixQEqReaxKokkos<DeviceType>::memory_usage()
template<class DeviceType>
void FixQEqReaxKokkos<DeviceType>::grow_arrays(int nmax)
{
k_s_hist.template sync<LMPHostType>(); // force reallocation on host
k_s_hist.template sync<LMPHostType>();
k_t_hist.template sync<LMPHostType>();
k_s_hist.template modify<LMPHostType>(); // force reallocation on host
k_t_hist.template modify<LMPHostType>();
memoryKK->grow_kokkos(k_s_hist,s_hist,nmax,nprev,"qeq:s_hist");
memoryKK->grow_kokkos(k_t_hist,t_hist,nmax,nprev,"qeq:t_hist");

2
src/KOKKOS/verlet_kokkos.cpp
View File

@ -186,7 +186,9 @@ void VerletKokkos::setup(int flag)
}
if (force->newton) comm->reverse_comm();
lmp->kokkos->auto_sync = 0;
modify->setup(vflag);
lmp->kokkos->auto_sync = 1;
output->setup(flag);
update->setupflag = 0;
}