Commit 371df8ea authored by Dan Ibanez's avatar Dan Ibanez Committed by Stan Gerald Moore (stamoor)
Browse files

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.
parent 06ae2804

src/KOKKOS/fix_momentum_kokkos.cpp

+13 −4
Original line number Diff line number Diff line
@@ -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 {

CRA Git | Maintained and supported by SUSTech CRA and CCSE