sync with upstream

Author: akohlmey

USER-REBOMOS/pair_rebomos.cpp

@@ -1064,12 +1064,6 @@ void PairREBOMoS::read_file(char *filename)
     rcLJmax[0][1] = 2.5*sigma[0][1];
     rcLJmax[1][0] = rcLJmax[0][1];
     rcLJmax[1][1] = 2.5*sigma[1][1];
-
-    rcLJmaxsq[0][0] = rcLJmax[0][0]*rcLJmax[0][0];
-    rcLJmaxsq[1][0] = rcLJmax[1][0]*rcLJmax[1][0];
-    rcLJmaxsq[0][1] = rcLJmax[0][1]*rcLJmax[0][1];
-    rcLJmaxsq[1][1] = rcLJmax[1][1]*rcLJmax[1][1];
-
   }
 
   // broadcast read-in and setup values
@@ -1108,7 +1102,6 @@ void PairREBOMoS::read_file(char *filename)
 
   MPI_Bcast(&rcLJmin[0][0],4,MPI_DOUBLE,0,world);
   MPI_Bcast(&rcLJmax[0][0],4,MPI_DOUBLE,0,world);
-  MPI_Bcast(&rcLJmaxsq[0][0],4,MPI_DOUBLE,0,world);
   MPI_Bcast(&epsilon[0][0],4,MPI_DOUBLE,0,world);
   MPI_Bcast(&sigma[0][0],4,MPI_DOUBLE,0,world);
 }

USER-REBOMOS/pair_rebomos.h

@@ -20,8 +20,8 @@ PairStyle(rebomos,PairREBOMoS);
 #ifndef LMP_PAIR_REBOMOS_H
 #define LMP_PAIR_REBOMOS_H
 
-#include "pair.h"
 #include "math_const.h"
+#include "pair.h"
 
 #include <cmath>
 
@@ -39,9 +39,6 @@ class PairREBOMoS : public Pair {
   double memory_usage() override;
 
  protected:
-  double cutljrebosq;    // cut for when to compute
-                         // REBO neighs of ghost atoms
-
   double **lj1, **lj2, **lj3, **lj4;    // pre-computed LJ coeffs for M,S types
   double cut3rebo;                      // maximum distance for 3rd REBO neigh
 
@@ -52,15 +49,14 @@ class PairREBOMoS : public Pair {
   int *REBO_numneigh;       // # of pair neighbors for each atom
   int **REBO_firstneigh;    // ptr to 1st neighbor of each atom
 
-  double *closestdistsq;    // closest owned atom dist to each ghost
   double *nM, *nS;          // sum of weighting fns with REBO neighs
 
   double rcmin[2][2], rcmax[2][2], rcmaxsq[2][2], rcmaxp[2][2];
   double Q[2][2], alpha[2][2], A[2][2], BIJc[2][2], Beta[2][2];
   double b0[2], b1[2], b2[2], b3[2], b4[2], b5[2], b6[2];
   double bg0[2], bg1[2], bg2[2], bg3[2], bg4[2], bg5[2], bg6[2];
   double a0[2], a1[2], a2[2], a3[2];
-  double rcLJmin[2][2], rcLJmax[2][2], rcLJmaxsq[2][2];
+  double rcLJmin[2][2], rcLJmax[2][2];
   double epsilon[2][2], sigma[2][2];
 
   void REBO_neigh();