Commit daf9f953 authored by Stan Moore's avatar Stan Moore
Browse files

Fixing Kokkos per-atom e/v issue

parent 997142a4

src/KOKKOS/pair_buck_coul_cut_kokkos.cpp

+1 −1
Original line number Diff line number Diff line
@@ -154,7 +154,7 @@ void PairBuckCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
    virial[5] += ev.v[5];

  }



  if (vflag_fdotr) virial_fdotr_compute();

  if (vflag_fdotr) pair_virial_fdotr_compute(this);



  if (eflag_atom) {

    k_eatom.template modify<DeviceType>();

src/KOKKOS/pair_buck_coul_cut_kokkos.h

+14 −13
Original line number Diff line number Diff line
@@ -34,6 +34,7 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut { 
  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};

  enum {COUL_FLAG=1};

  typedef DeviceType device_type;

  typedef ArrayTypes<DeviceType> AT;

  PairBuckCoulCutKokkos(class LAMMPS *);

  ~PairBuckCoulCutKokkos();
@@ -83,25 +84,25 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut { 
  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

  typename ArrayTypes<DeviceType>::t_x_array_randomread x;

  typename ArrayTypes<DeviceType>::t_x_array c_x;

  typename ArrayTypes<DeviceType>::t_f_array f;

  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;

  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;

  typename AT::t_x_array_randomread x;

  typename AT::t_x_array c_x;

  typename AT::t_f_array f;

  typename AT::t_int_1d_randomread type;

  typename AT::t_float_1d_randomread q;



  DAT::tdual_efloat_1d k_eatom;

  DAT::tdual_virial_array k_vatom;

  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;

  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

  typename AT::t_efloat_1d d_eatom;

  typename AT::t_virial_array d_vatom;



  int newton_pair;



  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;

  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;

  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;

  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;

  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;

  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;

  typename AT::tdual_ffloat_2d k_cutsq;

  typename AT::t_ffloat_2d d_cutsq;

  typename AT::tdual_ffloat_2d k_cut_ljsq;

  typename AT::t_ffloat_2d d_cut_ljsq;

  typename AT::tdual_ffloat_2d k_cut_coulsq;

  typename AT::t_ffloat_2d d_cut_coulsq;





  int neighflag;

src/KOKKOS/pair_buck_coul_long_kokkos.cpp

+13 −0
Original line number Diff line number Diff line
@@ -114,6 +114,19 @@ void PairBuckCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = vflag_fdotr = 0;



  // reallocate per-atom arrays if necessary



  if (eflag_atom) {

    memory->destroy_kokkos(k_eatom,eatom);

    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");

    d_eatom = k_eatom.view<DeviceType>();

  }

  if (vflag_atom) {

    memory->destroy_kokkos(k_vatom,vatom);

    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");

    d_vatom = k_vatom.view<DeviceType>();

  }



  atomKK->sync(execution_space,datamask_read);

  k_cutsq.template sync<DeviceType>();

  k_cut_ljsq.template sync<DeviceType>();

src/KOKKOS/pair_buck_coul_long_kokkos.h

+15 −14
Original line number Diff line number Diff line
@@ -34,6 +34,7 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong { 
  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};

  enum {COUL_FLAG=1};

  typedef DeviceType device_type;

  typedef ArrayTypes<DeviceType> AT;

  PairBuckCoulLongKokkos(class LAMMPS *);

  ~PairBuckCoulLongKokkos();
@@ -84,27 +85,27 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong { 
  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

  typename ArrayTypes<DeviceType>::t_x_array_randomread x;

  typename ArrayTypes<DeviceType>::t_x_array c_x;

  typename ArrayTypes<DeviceType>::t_f_array f;

  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;

  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;

  typename AT::t_x_array_randomread x;

  typename AT::t_x_array c_x;

  typename AT::t_f_array f;

  typename AT::t_int_1d_randomread type;

  typename AT::t_float_1d_randomread q;



  DAT::tdual_efloat_1d k_eatom;

  DAT::tdual_virial_array k_vatom;

  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;

  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

  typename AT::t_efloat_1d d_eatom;

  typename AT::t_virial_array d_vatom;



  int newton_pair;



  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;

  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;

  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;

  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;

  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;

  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;

  typename AT::tdual_ffloat_2d k_cutsq;

  typename AT::t_ffloat_2d d_cutsq;

  typename AT::tdual_ffloat_2d k_cut_ljsq;

  typename AT::t_ffloat_2d d_cut_ljsq;

  typename AT::tdual_ffloat_2d k_cut_coulsq;

  typename AT::t_ffloat_2d d_cut_coulsq;



  typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread

  typename AT::t_ffloat_1d_randomread

    d_rtable, d_drtable, d_ftable, d_dftable,

    d_ctable, d_dctable, d_etable, d_detable;

src/KOKKOS/pair_buck_kokkos.h

+10 −9
Original line number Diff line number Diff line
@@ -34,6 +34,7 @@ class PairBuckKokkos : public PairBuck { 
  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};

  enum {COUL_FLAG=0};

  typedef DeviceType device_type;

  typedef ArrayTypes<DeviceType> AT;

  PairBuckKokkos(class LAMMPS *);

  ~PairBuckKokkos();
@@ -72,22 +73,22 @@ class PairBuckKokkos : public PairBuck { 
  typename Kokkos::DualView<params_buck**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;

  params_buck m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types

  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

  typename ArrayTypes<DeviceType>::t_x_array_randomread x;

  typename ArrayTypes<DeviceType>::t_x_array c_x;

  typename ArrayTypes<DeviceType>::t_f_array f;

  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;

  typename ArrayTypes<DeviceType>::t_tagint_1d tag;

  typename AT::t_x_array_randomread x;

  typename AT::t_x_array c_x;

  typename AT::t_f_array f;

  typename AT::t_int_1d_randomread type;

  typename AT::t_tagint_1d tag;



  DAT::tdual_efloat_1d k_eatom;

  DAT::tdual_virial_array k_vatom;

  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;

  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

  typename AT::t_efloat_1d d_eatom;

  typename AT::t_virial_array d_vatom;



  int newton_pair;

  double special_lj[4];



  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;

  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;

  typename AT::tdual_ffloat_2d k_cutsq;

  typename AT::t_ffloat_2d d_cutsq;





  int neighflag;

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