Merge branch 'master' into prepare-clang-format

# Conflicts:
#	src/KOKKOS/nbin_kokkos.h
#	src/KOKKOS/nbin_ssa_kokkos.h
#	src/MOLECULE/bond_fene_expand.h
#	src/USER-DPD/nbin_ssa.h
#	src/USER-DPD/nstencil_half_bin_2d_ssa.h
#	src/USER-DPD/nstencil_half_bin_3d_ssa.h
#	src/USER-INTEL/nbin_intel.h
#	src/USER-MISC/fix_propel_self.cpp
#	src/USER-OMP/npair_full_multi_old_omp.h
#	src/USER-OMP/npair_half_multi_old_newton_omp.h
#	src/USER-OMP/npair_half_size_multi_newtoff_omp.h
#	src/USER-OMP/npair_halffull_newtoff_omp.h
#	src/USER-OMP/npair_halffull_newton_omp.h
#	src/USER-OMP/npair_skip_omp.h
#	src/main.cpp
#	src/nbin_standard.h
#	src/npair_full_multi_old.h
#	src/npair_halffull_newtoff.h
#	src/npair_halffull_newton.h
#	src/npair_skip.h
#	src/npair_skip_respa.h
#	src/npair_skip_size.h
#	src/npair_skip_size_off2on.h
#	src/npair_skip_size_off2on_oneside.h
#	src/nstencil_full_bin_2d.h
#	src/nstencil_full_bin_3d.h
#	src/nstencil_full_ghost_bin_2d.h
#	src/nstencil_full_ghost_bin_3d.h
#	src/nstencil_full_multi_2d.h
#	src/nstencil_full_multi_3d.h
#	src/nstencil_full_multi_old_2d.h
#	src/nstencil_full_multi_old_3d.h
#	src/nstencil_half_bin_2d_newtoff.cpp
#	src/nstencil_half_bin_3d_newtoff.cpp
#	src/nstencil_half_bin_3d_newton_tri.h
#	src/nstencil_half_ghost_bin_2d_newtoff.cpp
#	src/nstencil_half_ghost_bin_2d_newtoff.h
#	src/nstencil_half_ghost_bin_3d_newtoff.cpp
#	src/nstencil_half_ghost_bin_3d_newtoff.h
#	src/nstencil_half_multi_2d.h
#	src/nstencil_half_multi_2d_newtoff.h
#	src/nstencil_half_multi_2d_newton_tri.h
#	src/nstencil_half_multi_2d_tri.h
#	src/nstencil_half_multi_3d_newtoff.h
#	src/nstencil_half_multi_3d_newton_tri.h

src/nbin_standard.cpp

@@ -20,6 +20,7 @@
 #include "comm.h"
 #include "update.h"
 #include "error.h"
+#include "memory.h"
 
 using namespace LAMMPS_NS;
 
@@ -30,6 +31,33 @@ using namespace LAMMPS_NS;
 
 NBinStandard::NBinStandard(LAMMPS *lmp) : NBin(lmp) {}
 
+/* ----------------------------------------------------------------------
+   setup for bin_atoms()
+------------------------------------------------------------------------- */
+
+void NBinStandard::bin_atoms_setup(int nall)
+{
+  // binhead = per-bin vector, mbins in length
+  // add 1 bin for USER-INTEL package
+
+  if (mbins > maxbin) {
+    maxbin = mbins;
+    memory->destroy(binhead);
+    memory->create(binhead,maxbin,"neigh:binhead");
+  }
+
+  // bins and atom2bin = per-atom vectors
+  // for both local and ghost atoms
+
+  if (nall > maxatom) {
+    maxatom = nall;
+    memory->destroy(bins);
+    memory->create(bins,maxatom,"neigh:bins");
+    memory->destroy(atom2bin);
+    memory->create(atom2bin,maxatom,"neigh:atom2bin");
+  }
+}
+
 /* ----------------------------------------------------------------------
    setup neighbor binning geometry
    bin numbering in each dimension is global:
@@ -88,7 +116,7 @@ void NBinStandard::setup_bins(int style)
 
   // optimal bin size is roughly 1/2 the cutoff
   // for BIN style, binsize = 1/2 of max neighbor cutoff
-  // for MULTI style, binsize = 1/2 of min neighbor cutoff
+  // for MULTI_OLD style, binsize = 1/2 of min neighbor cutoff
   // special case of all cutoffs = 0.0, binsize = box size
 
   double binsize_optimal;
@@ -231,3 +259,13 @@ void NBinStandard::bin_atoms()
     }
   }
 }
+
+/* ---------------------------------------------------------------------- */
+
+double NBinStandard::memory_usage()
+{
+  double bytes = 0;
+  bytes += (double)maxbin*sizeof(int);
+  bytes += (double)2*maxatom*sizeof(int);
+  return bytes;
+}