Adding initial versions of pair_hybrid_kokkos and pair_hybrid_overlay_kokkos

src/KOKKOS/Install.sh

@@ -154,6 +154,10 @@ action pair_eam_fs_kokkos.cpp pair_eam_fs.cpp
 action pair_eam_fs_kokkos.h pair_eam_fs.h
 action pair_exp6_rx_kokkos.cpp pair_exp6_rx.cpp
 action pair_exp6_rx_kokkos.h pair_exp6_rx.h
+action pair_hybrid_kokkos.cpp
+action pair_hybrid_kokkos.h
+action pair_hybrid_overlay_kokkos.cpp
+action pair_hybrid_overlay_kokkos.h
 action pair_kokkos.h
 action pair_lj_charmm_coul_charmm_implicit_kokkos.cpp pair_lj_charmm_coul_charmm_implicit.cpp
 action pair_lj_charmm_coul_charmm_implicit_kokkos.h pair_lj_charmm_coul_charmm_implicit.h

src/KOKKOS/pair_hybrid_kokkos.cpp

@@ -0,0 +1,147 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdlib.h>
+#include <string.h>
+#include <ctype.h>
+#include "pair_hybrid_kokkos.h"
+#include "atom_kokkos.h"
+#include "force.h"
+#include "pair.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+#include "respa.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairHybridKokkos::~PairHybridKokkos()
+{
+
+}
+
+/* ----------------------------------------------------------------------
+  call each sub-style's compute() or compute_outer() function
+  accumulate sub-style global/peratom energy/virial in hybrid
+  for global vflag = 1:
+    each sub-style computes own virial[6]
+    sum sub-style virial[6] to hybrid's virial[6]
+  for global vflag = 2:
+    call sub-style with adjusted vflag to prevent it calling
+      virial_fdotr_compute()
+    hybrid calls virial_fdotr_compute() on final accumulated f
+------------------------------------------------------------------------- */
+
+void PairHybridKokkos::compute(int eflag, int vflag)
+{
+  int i,j,m,n;
+
+  // if no_virial_fdotr_compute is set and global component of
+  //   incoming vflag = 2, then
+  // reset vflag as if global component were 1
+  // necessary since one or more sub-styles cannot compute virial as F dot r
+
+  int neighflag = lmp->kokkos->neighflag;
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  // check if global component of incoming vflag = 2
+  // if so, reset vflag passed to substyle as if it were 0
+  // necessary so substyle will not invoke virial_fdotr_compute()
+
+  int vflag_substyle;
+  if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4;
+  else vflag_substyle = vflag;
+
+  double *saved_special = save_special();
+
+  // check if we are running with r-RESPA using the hybrid keyword
+
+  Respa *respa = NULL;
+  respaflag = 0;
+  if (strstr(update->integrate_style,"respa")) {
+    respa = (Respa *) update->integrate;
+    if (respa->nhybrid_styles > 0) respaflag = 1;
+  }
+
+  for (m = 0; m < nstyles; m++) {
+
+    set_special(m);
+
+    if (!respaflag || (respaflag && respa->hybrid_compute[m])) {
+
+      // invoke compute() unless compute flag is turned off or
+      // outerflag is set and sub-style has a compute_outer() method
+
+      if (styles[m]->compute_flag == 0) continue;
+      atomKK->sync(styles[m]->execution_space,styles[m]->datamask_read);
+      if (outerflag && styles[m]->respa_enable)
+        styles[m]->compute_outer(eflag,vflag_substyle);
+      else styles[m]->compute(eflag,vflag_substyle);
+      atomKK->modified(styles[m]->execution_space,styles[m]->datamask_modify);
+    }
+
+    restore_special(saved_special);
+
+    // jump to next sub-style if r-RESPA does not want global accumulated data
+
+    if (respaflag && !respa->tally_global) continue;
+
+    if (eflag_global) {
+      eng_vdwl += styles[m]->eng_vdwl;
+      eng_coul += styles[m]->eng_coul;
+    }
+    if (vflag_global) {
+      for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
+    }
+    if (eflag_atom) {
+      n = atom->nlocal;
+      if (force->newton_pair) n += atom->nghost;
+      double *eatom_substyle = styles[m]->eatom;
+      for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
+    }
+    if (vflag_atom) {
+      n = atom->nlocal;
+      if (force->newton_pair) n += atom->nghost;
+      double **vatom_substyle = styles[m]->vatom;
+      for (i = 0; i < n; i++)
+        for (j = 0; j < 6; j++)
+          vatom[i][j] += vatom_substyle[i][j];
+    }
+  }
+
+  delete [] saved_special;
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}

src/KOKKOS/pair_hybrid_kokkos.h

@@ -0,0 +1,109 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(hybrid/kk,PairHybridKokkos)
+
+#else
+
+#ifndef LMP_PAIR_HYBRID_KOKKOS_H
+#define LMP_PAIR_HYBRID_KOKKOS_H
+
+#include <stdio.h>
+#include "pair_hybrid.h"
+
+namespace LAMMPS_NS {
+
+class PairHybridKokkos : public PairHybrid {
+  friend class FixGPU;
+  friend class FixIntel;
+  friend class FixOMP;
+  friend class Force;
+  friend class Respa;
+  friend class Info;
+ public:
+  PairHybridKokkos(class LAMMPS *);
+  virtual ~PairHybridKokkos();
+  void compute(int, int);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Pair style hybrid cannot have hybrid as an argument
+
+Self-explanatory.
+
+E: Pair style hybrid cannot have none as an argument
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair coeff for hybrid has invalid style
+
+Style in pair coeff must have been listed in pair_style command.
+
+E: Pair hybrid sub-style is not used
+
+No pair_coeff command used a sub-style specified in the pair_style
+command.
+
+E: Pair_modify special setting for pair hybrid incompatible with global special_bonds setting
+
+Cannot override a setting of 0.0 or 1.0 or change a setting between
+0.0 and 1.0.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Invoked pair single on pair style none
+
+A command (e.g. a dump) attempted to invoke the single() function on a
+pair style none, which is illegal.  You are probably attempting to
+compute per-atom quantities with an undefined pair style.
+
+E: Pair hybrid sub-style does not support single call
+
+You are attempting to invoke a single() call on a pair style
+that doesn't support it.
+
+E: Pair hybrid single calls do not support per sub-style special bond values
+
+Self-explanatory.
+
+E: Unknown pair_modify hybrid sub-style
+
+The choice of sub-style is unknown.
+
+E: Coulomb cutoffs of pair hybrid sub-styles do not match
+
+If using a Kspace solver, all Coulomb cutoffs of long pair styles must
+be the same.
+
+*/

src/KOKKOS/pair_hybrid_overlay_kokkos.cpp

@@ -0,0 +1,28 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <stdlib.h>
+#include <string.h>
+#include <ctype.h>
+#include "pair_hybrid_overlay_kokkos.h"
+#include "atom.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairHybridOverlayKokkos::PairHybridOverlayKokkos(LAMMPS *lmp) : PairHybridOverlay(lmp) {}

src/KOKKOS/pair_hybrid_overlay_kokkos.h

@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(hybrid/overlay/kk,PairHybridOverlayKokkos)
+
+#else
+
+#ifndef LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H
+#define LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H
+
+#include "pair_hybrid_overlay.h"
+
+namespace LAMMPS_NS {
+
+class PairHybridOverlayKokkos : public PairHybridOverlay {
+ public:
+  PairHybridOverlayKokkos(class LAMMPS *);
+  virtual ~PairHybridOverlayKokkos() {}
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair coeff for hybrid has invalid style
+
+Style in pair coeff must have been listed in pair_style command.
+
+*/

src/pair_hybrid.h

@@ -35,7 +35,7 @@ class PairHybrid : public Pair {
  public:
   PairHybrid(class LAMMPS *);
   virtual ~PairHybrid();
-  void compute(int, int);
+  virtual void compute(int, int);
   void settings(int, char **);
   virtual void coeff(int, char **);
   void init_style();
@@ -88,10 +88,6 @@ class PairHybrid : public Pair {
 
 /* ERROR/WARNING messages:
 
-E: Cannot yet use pair hybrid with Kokkos
-
-This feature is not yet supported.
-
 E: Illegal ... command
 
 Self-explanatory.  Check the input script syntax and compare to the

src/pair_hybrid_overlay.h

@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 class PairHybridOverlay : public PairHybrid {
  public:
   PairHybridOverlay(class LAMMPS *);
-  ~PairHybridOverlay() {}
+  virtual ~PairHybridOverlay() {}
   void coeff(int, char **);
 
  private: