Adding separate ghost stencil for intel

src/INTEL/nstencil_ghost_bin_intel.cpp

@@ -0,0 +1,76 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   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 "nstencil_ghost_bin_intel.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<int HALF, int DIM_3D, int TRI>
+NStencilGhostBinIntel<HALF, DIM_3D, TRI>::NStencilGhostBinIntel(LAMMPS *lmp) : NStencil(lmp)
+{
+  xyzflag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   create stencil based on bin geometry and cutoff
+------------------------------------------------------------------------- */
+
+template<int HALF, int DIM_3D, int TRI>
+void NStencilGhostBinIntel<HALF, DIM_3D, TRI>::create()
+{
+  int i, j, k;
+
+  // For half stencils, only the upper plane is needed
+  int sy_min = sy;
+  int sz_min = sz;
+  if (HALF && (!DIM_3D)) sy_min = 0;
+  if (HALF && DIM_3D) sz_min = 0;
+
+  nstencil = 0;
+
+  // For Intel, half and ortho stencils do not include central bin
+  // as, historically, this was never included in a stencil.
+  // Non-Intel npair classes were updated to account for this change,
+  // but the Intel npair classes have not yet been updated
+  // if (HALF && (!TRI)) stencil[nstencil++] = 0;
+
+  for (k = -sz_min; k <= sz; k++) {
+    for (j = -sy_min; j <= sy; j++) {
+      for (i = -sx; i <= sx; i++) {
+
+        // Now only include "upper right" bins for half and ortho stencils
+        if (HALF && (!DIM_3D) && (!TRI))
+          if (! (j > 0 || (j == 0 && i > 0))) continue;
+        if (HALF && DIM_3D && (!TRI))
+          if (! (k > 0 || j > 0 || (j == 0 && i > 0))) continue;
+
+        if (bin_distance(i,j,k) < cutneighmaxsq) {
+          stencilxyz[nstencil][0] = i;
+          stencilxyz[nstencil][1] = j;
+          stencilxyz[nstencil][2] = k;
+        }
+      }
+    }
+  }
+}
+
+namespace LAMMPS_NS {
+template class NStencilGhostBinIntel<0,0,0>;
+template class NStencilGhostBinIntel<0,1,0>;
+template class NStencilGhostBinIntel<1,0,0>;
+template class NStencilGhostBinIntel<1,0,1>;
+template class NStencilGhostBinIntel<1,1,0>;
+template class NStencilGhostBinIntel<1,1,1>;
+}

src/INTEL/nstencil_ghost_bin_intel.h

@@ -0,0 +1,65 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   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 NSTENCIL_CLASS
+// clang-format off
+typedef NStencilGhostBinIntel<0, 0, 0> NStencilFullGhostBin2dIntel;
+NStencilStyle(full/ghost/bin/2d/intel,
+              NStencilFullGhostBin2dIntel,
+              NS_FULL | NS_GHOST | NS_BIN | NS_2D | NS_ORTHO | NS_TRI | NS_INTEL);
+
+typedef NStencilGhostBinIntel<0, 1, 0> NStencilFullGhostBin3dIntel;
+NStencilStyle(full/ghost/bin/3d/intel,
+              NStencilFullGhostBin3dIntel,
+              NS_FULL | NS_GHOST | NS_BIN | NS_3D | NS_ORTHO | NS_TRI | NS_INTEL);
+
+typedef NStencilGhostBinIntel<1, 0, 0> NStencilHalfGhostBin2dIntel;
+NStencilStyle(half/ghost/bin/2d/intel,
+              NStencilHalfGhostBin2dIntel,
+              NS_HALF | NS_GHOST | NS_BIN | NS_2D | NS_ORTHO | NS_INTEL);
+
+typedef NStencilGhostBinIntel<1, 0, 1> NStencilHalfGhostBin2dTriIntel;
+NStencilStyle(half/ghost/bin/2d/tri/intel,
+              NStencilHalfGhostBin2dTriIntel,
+              NS_HALF | NS_GHOST | NS_BIN | NS_2D | NS_TRI | NS_INTEL);
+
+typedef NStencilGhostBinIntel<1, 1, 0> NStencilHalfGhostBin3dIntel;
+NStencilStyle(half/ghost/bin/3d/intel,
+              NStencilHalfGhostBin3dIntel,
+              NS_HALF | NS_GHOST | NS_BIN | NS_3D | NS_ORTHO | NS_INTEL);
+
+typedef NStencilGhostBinIntel<1, 1, 1> NStencilHalfGhostBin3dTriIntel;
+NStencilStyle(half/ghost/bin/3d/tri/intel,
+              NStencilHalfGhostBin3dTriIntel,
+              NS_HALF | NS_GHOST | NS_BIN | NS_3D | NS_TRI | NS_INTEL);
+// clang-format on
+#else
+
+#ifndef LMP_NSTENCIL_GHOST_BIN_INTEL_H
+#define LMP_NSTENCIL_GHOST_BIN_INTEL_H
+
+#include "nstencil.h"
+
+namespace LAMMPS_NS {
+
+template<int HALF, int DIM_3D, int TRI>
+class NStencilGhostBinIntel : public NStencil {
+ public:
+  NStencilGhostBinIntel(class LAMMPS *);
+  void create() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif