Separated templated pair granular from pair granular/multi

src/GRANULAR/pair_granular.h

@@ -28,7 +28,19 @@ class PairGranular : public Pair {
 public:
   PairGranular(class LAMMPS *);
   virtual ~PairGranular();
-  virtual void compute(int, int);
+
+  void compute(int, int);
+  // comment next line to turn off templating
+#define TEMPLATED_PAIR_GRANULAR
+#ifdef TEMPLATED_PAIR_GRANULAR
+  template < int Tp_normal, int Tp_damping, int Tp_tangential,
+             int Tp_roll, int Tp_twist>
+  void compute_templated(int, int);
+#else
+  void compute_untemplated(int, int, int, int, int,
+      int, int);
+#endif
+
   virtual void settings(int, char **);
   virtual void coeff(int, char **);
   void init_style();
@@ -61,28 +73,27 @@ public:
   int nmax;                // allocated size of mass_rigid
 
   virtual void allocate();
-  int beyond_contact;
-  int nondefault_history_transfer;
 
 private:
   int size_history;
 
-  //Per-type models
-  int **normal, **damping, **tangential, **roll, **twist;
-
-  int normal_global, damping_global;
-  int tangential_global, roll_global, twist_global;
+  //Models
+  int normal, damping, tangential, roll, twist;
 
+  //History flags
   int tangential_history, roll_history, twist_history;
-  int tangential_history_index;
-  int roll_history_index;
-  int twist_history_index;
 
+  //Indices of history entries
+  int tangential_history_index, roll_history_index, twist_history_index;
+
+  //Coefficients declared in pair style command, used as default unless
+  // overwritten in pair coeff command
   double *normal_coeffs_global;
   double *tangential_coeffs_global;
   double *roll_coeffs_global;
   double *twist_coeffs_global;
 
+  //Per-type coefficients declared in pair coeff command
   double ***normal_coeffs;
   double ***tangential_coeffs;
   double ***roll_coeffs;

src/GRANULAR/pair_granular_multi.h

@@ -0,0 +1,108 @@
+/* ----------------------------------------------------------
+   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(granular/multi,PairGranularMulti)
+
+#else
+
+#ifndef LMP_PAIR_GRANULAR_MULTI_H
+#define LMP_PAIR_GRANULAR_MULTI_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairGranularMulti : public Pair {
+public:
+  PairGranularMulti(class LAMMPS *);
+  virtual ~PairGranularMulti();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void reset_dt();
+  virtual double single(int, int, int, int, double, double, double, double &);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  double memory_usage();
+
+ protected:
+  double cut_global;
+  double dt;
+  int freeze_group_bit;
+  int use_history;
+
+  int neighprev;
+  double *onerad_dynamic,*onerad_frozen;
+  double *maxrad_dynamic,*maxrad_frozen;
+  double **cut;
+
+  class FixNeighHistory *fix_history;
+
+  // storage of rigid body masses for use in granular interactions
+
+  class Fix *fix_rigid;    // ptr to rigid body fix, NULL if none
+  double *mass_rigid;      // rigid mass for owned+ghost atoms
+  int nmax;                // allocated size of mass_rigid
+
+  virtual void allocate();
+
+private:
+  int size_history;
+
+  //Per-type models
+  int **normal, **damping, **tangential, **roll, **twist;
+
+  int normal_global, damping_global;
+  int tangential_global, roll_global, twist_global;
+
+  int tangential_history, roll_history, twist_history;
+  int tangential_history_index;
+  int roll_history_index;
+  int twist_history_index;
+
+  double *normal_coeffs_global;
+  double *tangential_coeffs_global;
+  double *roll_coeffs_global;
+  double *twist_coeffs_global;
+
+  double ***normal_coeffs;
+  double ***tangential_coeffs;
+  double ***roll_coeffs;
+  double ***twist_coeffs;
+
+  double mix_stiffnessE(double Eii, double Ejj, double Gii, double Gjj);
+  double mix_stiffnessG(double Eii, double Ejj, double Gii, double Gjj);
+  double mix_geom(double valii, double valjj);
+  double pulloff_distance(double radius, int itype);
+};
+
+}
+
+#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.
+
+ */

src/fix_neigh_history.cpp

@@ -408,7 +408,8 @@ void FixNeighHistory::pre_exchange_newton()
         m = npartner[j]++;
         partner[j][m] = tag[i];
         jvalues = &valuepartner[j][dnum*m];
-        for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];
+        if (pair->nondefault_history_transfer) pair->transfer_history(onevalues, jvalues);
+        else for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];
       }
     }
   }
@@ -520,7 +521,8 @@ void FixNeighHistory::pre_exchange_no_newton()
           m = npartner[j]++;
           partner[j][m] = tag[i];
           jvalues = &valuepartner[j][dnum*m];
-          for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];
+          if (pair->nondefault_history_transfer) pair->transfer_history(onevalues, jvalues);
+          else for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];
         }
       }
     }
@@ -604,7 +606,7 @@ void FixNeighHistory::post_neighbor()
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
-      rflag = sbmask(j);
+      rflag = sbmask(j) | pair->beyond_contact;
       j &= NEIGHMASK;
       jlist[jj] = j;
 

src/pair.h

@@ -98,6 +98,8 @@ class Pair : protected Pointers {
 
   enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};   // mixing options
 
+  int beyond_contact, nondefault_history_transfer; //for granular styles
+
   // KOKKOS host/device flag and data masks
 
   ExecutionSpace execution_space;
@@ -180,6 +182,7 @@ class Pair : protected Pointers {
   virtual void min_xf_pointers(int, double **, double **) {}
   virtual void min_xf_get(int) {}
   virtual void min_x_set(int) {}
+  virtual void transfer_history(double *, double*) {}
 
   // management of callbacks to be run from ev_tally()
 
@@ -202,6 +205,7 @@ class Pair : protected Pointers {
   double tabinner;                     // inner cutoff for Coulomb table
   double tabinner_disp;                 // inner cutoff for dispersion table
 
+
  public:
   // custom data type for accessing Coulomb tables