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repair sync bugs in fix_momentum_kokkos 

Since the Group class is completely
unaware of Kokkos, the direct calls from
FixMomentumKokkos to Group methods
need to be preceded by atomKK->sync calls
for every atom variable that Group intends
to use.
fix_momentum_kokkos definitely does not
work on GPUs prior to this commit.
This commit is contained in:
Dan Ibanez 2016-12-23 13:08:34 -07:00 committed by Stan Gerald Moore (stamoor)
parent 06ae2804f6
commit 371df8ea72
1 changed files with 13 additions and 4 deletions
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17
src/KOKKOS/fix_momentum_kokkos.cpp
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@ -108,6 +108,9 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
auto groupbit2 = groupbit;
if (linear) {
/* this is needed because Group is not Kokkos-aware ! */
atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
V_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK);
Few<double, 3> vcm;
group->vcm(igroup,masstotal,&vcm[0]);
@ -125,13 +128,21 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
if (zflag2) v(i,2) -= vcm[2];
}
});
atomKK->modified(execution_space, V_MASK);
}
if (angular) {
Few<double, 3> xcm, angmom, omega;
double inertia[3][3];
/* syncs for each Kokkos-unaware Group method */
atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
X_MASK | MASK_MASK | TYPE_MASK | IMAGE_MASK | RMASS_MASK);
group->xcm(igroup,masstotal,&xcm[0]);
atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
X_MASK | V_MASK | MASK_MASK | TYPE_MASK | IMAGE_MASK | RMASS_MASK);
group->angmom(igroup,&xcm[0],&angmom[0]);
atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
X_MASK | MASK_MASK | TYPE_MASK | IMAGE_MASK | RMASS_MASK);
group->inertia(igroup,&xcm[0],inertia);
group->omega(&angmom[0],inertia,&omega[0]);
@ -162,6 +173,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
v(i,2) -= omega[0]*dy - omega[1]*dx;
}
});
atomKK->modified(execution_space, V_MASK);
}
// compute kinetic energy after momentum removal, if needed
@ -179,11 +191,8 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
v(i,2) *= factor;
}
});
}
atomKK->modified(execution_space, V_MASK);
// the following sync should not be needed once everything supports Kokkos
atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space, V_MASK);
}
}
namespace LAMMPS_NS {