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Add missing syncs to fix_langevin_kokkos

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This commit is contained in:
Stan Moore
2024-12-09 17:18:39 -07:00
parent 6de8c38a83
commit 93e04e3177
1 changed files with 14 additions and 9 deletions
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23
src/KOKKOS/fix_langevin_kokkos.cpp
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@ -60,11 +60,13 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
// optional args
for (int i = 1; i <= ntypes; i++) ratio[i] = 1.0;
k_ratio.template modify<LMPHostType>();
k_ratio.modify_host();
if (gjfflag) {
grow_arrays(atomKK->nmax);
atom->add_callback(Atom::GROW);
k_franprev.sync_host();
k_lv.sync_host();
// initialize franprev to zero
for (int i = 0; i < atomKK->nlocal; i++) {
franprev[i][0] = 0.0;
@ -74,8 +76,8 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
lv[i][1] = 0.0;
lv[i][2] = 0.0;
}
k_franprev.template modify<LMPHostType>();
k_lv.template modify<LMPHostType>();
k_franprev.modify_host();
k_lv.modify_host();
}
if (zeroflag) {
k_fsumall = tdual_double_1d_3n("langevin:fsumall");
@ -118,8 +120,8 @@ void FixLangevinKokkos<DeviceType>::init()
error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians");
// prefactors are modified in the init
k_gfactor1.template modify<LMPHostType>();
k_gfactor2.template modify<LMPHostType>();
k_gfactor1.modify_host();
k_gfactor2.modify_host();
}
/* ---------------------------------------------------------------------- */
@ -550,7 +552,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
h_fsumall(0) = fsumall[0]/count;
h_fsumall(1) = fsumall[1]/count;
h_fsumall(2) = fsumall[2]/count;
k_fsumall.template modify<LMPHostType>();
k_fsumall.modify_host();
k_fsumall.template sync<DeviceType>();
// set total force zero in parallel on the device
FixLangevinKokkosZeroForceFunctor<DeviceType> zero_functor(this);
@ -740,7 +742,7 @@ void FixLangevinKokkos<DeviceType>::reset_dt()
force->ftm2v;
h_gfactor2[i] *= 1.0/sqrt(h_ratio[i]);
}
k_gfactor2.template modify<LMPHostType>();
k_gfactor2.modify_host();
}
}
@ -891,6 +893,9 @@ void FixLangevinKokkos<DeviceType>::end_of_step_rmass_item(int i) const
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int /*delflag*/)
{
k_franprev.sync_host();
k_lv.sync_host();
h_franprev(j,0) = h_franprev(i,0);
h_franprev(j,1) = h_franprev(i,1);
h_franprev(j,2) = h_franprev(i,2);
@ -898,8 +903,8 @@ void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int /*delflag*/)
h_lv(j,1) = h_lv(i,1);
h_lv(j,2) = h_lv(i,2);
k_franprev.template modify<LMPHostType>();
k_lv.template modify<LMPHostType>();
k_franprev.modify_host();
k_lv.modify_host();
}