Commit ca8b109a authored by Stan Moore's avatar Stan Moore
Browse files

Fix issues with rmass in KOKKOS package

parent 55980294

src/KOKKOS/fix_langevin_kokkos.cpp

+17 −17
Original line number Diff line number Diff line
@@ -133,7 +133,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
{

  // sync the device views which might have been modified on host

  atomKK->sync(execution_space,datamask_read);

  rmass = atomKK->rmass;

  rmass = atomKK->k_rmass.view<DeviceType>();

  f = atomKK->k_f.template view<DeviceType>();

  v = atomKK->k_v.template view<DeviceType>();

  type = atomKK->k_type.template view<DeviceType>();
@@ -191,7 +191,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
    if (gjfflag)

      if (tallyflag)

        if (tbiasflag == BIAS)

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -210,7 +210,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
              Kokkos::parallel_for(nlocal,post_functor);

            }

        else

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -230,7 +230,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
            }

      else

        if (tbiasflag == BIAS)

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -249,7 +249,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
              Kokkos::parallel_for(nlocal,post_functor);

            }

        else

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -270,7 +270,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
    else

      if (tallyflag)

        if (tbiasflag == BIAS)

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -289,7 +289,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
              Kokkos::parallel_for(nlocal,post_functor);

            }

        else

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -309,7 +309,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
            }

      else

        if (tbiasflag == BIAS)

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -328,7 +328,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
              Kokkos::parallel_for(nlocal,post_functor);

            }

        else

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -350,7 +350,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
    if (gjfflag)

      if (tallyflag)

        if (tbiasflag == BIAS)

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -369,7 +369,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
              Kokkos::parallel_for(nlocal,post_functor);

            }

        else

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -389,7 +389,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
            }

      else

        if (tbiasflag == BIAS)

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -408,7 +408,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
              Kokkos::parallel_for(nlocal,post_functor);

            }

        else

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -429,7 +429,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
    else

      if (tallyflag)

        if (tbiasflag == BIAS)

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -448,7 +448,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
              Kokkos::parallel_for(nlocal,post_functor);

            }

        else

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -468,7 +468,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
            }

      else

        if (tbiasflag == BIAS)

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@@ -487,7 +487,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag) 
              Kokkos::parallel_for(nlocal,post_functor);

            }

        else

          if (rmass)

          if (rmass.data())

            if (zeroflag) {

              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,1> post_functor(this);

              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);

src/KOKKOS/fix_langevin_kokkos.h

+1 −1
Original line number Diff line number Diff line
@@ -93,7 +93,7 @@ namespace LAMMPS_NS { 
  private:

    class CommKokkos *commKK;



    double *rmass;

    typename ArrayTypes<DeviceType>::t_float_1d rmass;

    typename ArrayTypes<DeviceType>::tdual_double_2d k_franprev;

    typename ArrayTypes<DeviceType>::t_double_2d d_franprev;

    HAT::t_double_2d h_franprev;

src/KOKKOS/fix_nh_kokkos.cpp

+2 −2
Original line number Diff line number Diff line
@@ -537,7 +537,7 @@ void FixNHKokkos<DeviceType>::nve_v() 


  v = atomKK->k_v.view<DeviceType>();

  f = atomKK->k_f.view<DeviceType>();

  rmass = atomKK->rmass;

  rmass = atomKK->k_rmass.view<DeviceType>();

  mass = atomKK->k_mass.view<DeviceType>();

  type = atomKK->k_type.view<DeviceType>();

  mask = atomKK->k_mask.view<DeviceType>();
@@ -545,7 +545,7 @@ void FixNHKokkos<DeviceType>::nve_v() 
  if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;



  copymode = 1;

  if (rmass)

  if (rmass.data())

    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<1> >(0,nlocal),*this);

  else

    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<0> >(0,nlocal),*this);

src/KOKKOS/fix_nh_kokkos.h

+2 −2
Original line number Diff line number Diff line
@@ -71,8 +71,8 @@ class FixNHKokkos : public FixNH { 
  typename ArrayTypes<DeviceType>::t_x_array x;

  typename ArrayTypes<DeviceType>::t_v_array v;

  typename ArrayTypes<DeviceType>::t_f_array_const f;

  double *rmass;

  typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;

  typename ArrayTypes<DeviceType>::t_float_1d rmass;

  typename ArrayTypes<DeviceType>::t_float_1d mass;

  typename ArrayTypes<DeviceType>::t_int_1d type;

  typename ArrayTypes<DeviceType>::t_int_1d mask;

};

src/KOKKOS/fix_nve_kokkos.cpp

+4 −4
Original line number Diff line number Diff line
@@ -62,14 +62,14 @@ void FixNVEKokkos<DeviceType>::initial_integrate(int vflag) 
  x = atomKK->k_x.view<DeviceType>();

  v = atomKK->k_v.view<DeviceType>();

  f = atomKK->k_f.view<DeviceType>();

  rmass = atomKK->rmass;

  rmass = atomKK->k_rmass.view<DeviceType>();

  mass = atomKK->k_mass.view<DeviceType>();

  type = atomKK->k_type.view<DeviceType>();

  mask = atomKK->k_mask.view<DeviceType>();

  int nlocal = atomKK->nlocal;

  if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;



  if (rmass) {

  if (rmass.data()) {

    FixNVEKokkosInitialIntegrateFunctor<DeviceType,1> functor(this);

    Kokkos::parallel_for(nlocal,functor);

  } else {
@@ -118,14 +118,14 @@ void FixNVEKokkos<DeviceType>::final_integrate() 


  v = atomKK->k_v.view<DeviceType>();

  f = atomKK->k_f.view<DeviceType>();

  rmass = atomKK->rmass;

  rmass = atomKK->k_rmass.view<DeviceType>();

  mass = atomKK->k_mass.view<DeviceType>();

  type = atomKK->k_type.view<DeviceType>();

  mask = atomKK->k_mask.view<DeviceType>();

  int nlocal = atomKK->nlocal;

  if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;



  if (rmass) {

  if (rmass.data()) {

    FixNVEKokkosFinalIntegrateFunctor<DeviceType,1> functor(this);

    Kokkos::parallel_for(nlocal,functor);

  } else {

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