git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@952 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MEAM/pair_meam.cpp

@@ -890,9 +890,9 @@ void PairMEAM::unpack_reverse_comm(int n, int *list, double *buf)
    memory usage of local atom-based arrays 
 ------------------------------------------------------------------------- */
 
-int PairMEAM::memory_usage()
+double PairMEAM::memory_usage()
 {
-  int bytes = 7 * nmax * sizeof(double);
+  double bytes = 7 * nmax * sizeof(double);
   bytes += (3 + 6 + 10 + 3 + 3) * nmax * sizeof(double);
   bytes += 3*3 * nmax * sizeof(double);
   bytes += 2 * maxneigh * sizeof(double);

src/MEAM/pair_meam.h

@@ -64,7 +64,7 @@ class PairMEAM : public Pair {
   void unpack_comm(int, int, double *);
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
-  int memory_usage();
+  double memory_usage();
 
  private:
   double cutmax;                // max cutoff for all elements

src/POEMS/fix_poems.cpp

@@ -1540,10 +1540,10 @@ void FixPOEMS::copy_arrays(int i, int j)
    memory usage of local atom-based arrays 
 ------------------------------------------------------------------------- */
 
-int FixPOEMS::memory_usage()
+double FixPOEMS::memory_usage()
 {
   int nmax = atom->nmax;
-  int bytes = nmax * sizeof(int);
+  int double = nmax * sizeof(int);
   bytes += nmax*MAXBODY * sizeof(int);
   bytes += nmax*3 * sizeof(double);
   return bytes;

src/POEMS/fix_poems.h

@@ -34,9 +34,9 @@ class FixPOEMS : public Fix  {
 
   void grow_arrays(int);
   void copy_arrays(int, int);
-  int memory_usage();
   int pack_exchange(int, double *);
   int unpack_exchange(int, double *);
+  double memory_usage();
 
   void pre_neighbor();
   int dof(int);

src/USER-ACKLAND/compute_ackland_atom.cpp

@@ -378,8 +378,8 @@ void ComputeAcklandAtom::select2(int k, int n, double *arr, int *iarr)
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeAcklandAtom::memory_usage()
+double ComputeAcklandAtom::memory_usage()
 {
-  int bytes = nmax * sizeof(double);
+  double bytes = nmax * sizeof(double);
   return bytes;
 }

src/USER-ACKLAND/compute_ackland_atom.h

@@ -24,7 +24,7 @@ class ComputeAcklandAtom : public Compute {
   ~ComputeAcklandAtom();
   void init();
   void compute_peratom();
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nmax,maxneigh;

src/pair_hybrid.cpp

@@ -87,6 +87,30 @@ void PairHybrid::compute(int eflag, int vflag)
   if (vflag == 2) virial_compute();
 }
 
+/* ---------------------------------------------------------------------- */
+
+void PairHybrid::compute_inner()
+{
+  for (int m = 0; m < nstyles; m++)
+    if (styles[m]->respa_enable) styles[m]->compute_inner();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairHybrid::compute_middle()
+{
+  for (int m = 0; m < nstyles; m++)
+    if (styles[m]->respa_enable) styles[m]->compute_middle();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairHybrid::compute_outer(int eflag, int vflag)
+{
+  for (int m = 0; m < nstyles; m++)
+    if (styles[m]->respa_enable) styles[m]->compute_outer(eflag,vflag);
+}
+
 /* ----------------------------------------------------------------------
    allocate all arrays 
 ------------------------------------------------------------------------- */
@@ -187,9 +211,12 @@ void PairHybrid::settings(int narg, char **arg)
   }
 
   // single_enable = 0 if any sub-style = 0
+  // respa_enable = 1 if any sub-style is set
 
   for (m = 0; m < nstyles; m++)
-    if (styles[m] && styles[m]->single_enable == 0) single_enable = 0;
+    if (styles[m]->single_enable == 0) single_enable = 0;
+  for (m = 0; m < nstyles; m++)
+    if (styles[m]->respa_enable) respa_enable = 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -380,8 +407,8 @@ double PairHybrid::init_one(int i, int j)
   // call init/mixing for all sub-styles of I,J
   // set cutsq in sub-style just as pair::init_one() does
   // sum tail corrections for I,J
-  // compute max cutoff
-  // if sub-style = none, cutmax of 0.0 will be returned
+  // return max cutoff of all sub-styles assigned to I,J
+  // if no sub-styles assigned to I,J (pair_coeff none), cutmax = 0.0 returned
 
   double cutmax = 0.0;
   if (tail_flag) etail_ij = ptail_ij = 0.0;

src/pair_hybrid.h

@@ -38,6 +38,10 @@ class PairHybrid : public Pair {
   void single_embed(int, int, double &);
   void modify_params(int narg, char **arg);
   double memory_usage();
+
+  void compute_inner();
+  void compute_middle();
+  void compute_outer(int, int);
   void *extract(char *);
 
  protected:

src/style_user_ackland.h

@@ -0,0 +1,20 @@
+/* ----------------------------------------------------------------------
+   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 ComputeInclude
+#include "compute_ackland_atom.h"
+#endif
+
+#ifdef ComputeClass
+ComputeStyle(ackland/atom,ComputeAcklandAtom)
+#endif

src/style_user_ewaldn.h

@@ -1,30 +0,0 @@
-/* ----------------------------------------------------------------------
-   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 KSpaceInclude
-#include "ewald_n.h"
-#endif
-
-#ifdef KSpaceClass
-KSpaceStyle(ewald/n,EwaldN)
-#endif
-
-#ifdef PairInclude
-#include "pair_buck_coul.h"
-#include "pair_lj_coul.h"
-#endif
-
-#ifdef PairClass
-PairStyle(buck/coul,PairBuckCoul)
-PairStyle(lj/coul,PairLJCoul)
-#endif