add USER-OMP version of pair style coul/cut/global

src/USER-OMP/pair_coul_cut_global_omp.cpp

@@ -0,0 +1,44 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://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 "pair_coul_cut_global_omp.h"
+
+#include "error.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairCoulCutGlobalOMP::coeff(int narg, char **arg)
+{
+  if (narg != 2)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  PairCoulCut::coeff(narg,arg);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void *PairCoulCutGlobalOMP::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_global;
+  dim = 2;
+  if (strcmp(str,"scale") == 0) return (void *) scale;
+  return nullptr;
+}

src/USER-OMP/pair_coul_cut_global_omp.h

@@ -0,0 +1,55 @@
+/* -*- 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(coul/cut/global/omp,PairCoulCutGlobalOMP)
+
+#else
+
+#ifndef LMP_PAIR_COUL_CUT_GLOBAL_OMP_H
+#define LMP_PAIR_COUL_CUT_GLOBAL_OMP_H
+
+#include "pair_coul_cut_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairCoulCutGlobalOMP : public PairCoulCutOMP {
+ public:
+  PairCoulCutGlobalOMP(class LAMMPS *lmp) : PairCoulCutOMP(lmp) {}
+  void coeff(int, char **);
+  void *extract(const char *, 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: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style coul/cut requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+*/