git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@951 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/ASPHERE/atom_vec_ellipsoid.cpp

@@ -583,9 +583,9 @@ int AtomVecEllipsoid::data_vel_hybrid(int m, char **values)
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */
 
-int AtomVecEllipsoid::memory_usage()
+double AtomVecEllipsoid::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
   if (atom->memcheck("type")) bytes += nmax * sizeof(int);

src/ASPHERE/atom_vec_ellipsoid.h

@@ -40,7 +40,7 @@ class AtomVecEllipsoid : public AtomVec {
   int data_atom_hybrid(int, char **);
   void data_vel(int, char **);
   int data_vel_hybrid(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int *tag,*type,*mask,*image;

src/CLASS2/pair_lj_class2_coul_long.cpp

@@ -281,11 +281,7 @@ void PairLJClass2CoulLong::init_style()
 
  if (force->kspace == NULL) 
     error->all("Pair style is incompatible with KSpace style");
-  else if (strcmp(force->kspace_style,"ewald") == 0)
+  g_ewald = force->kspace->g_ewald;
-    g_ewald = force->kspace->g_ewald;
-  else if (strcmp(force->kspace_style,"pppm") == 0)
-    g_ewald = force->kspace->g_ewald;
-  else error->all("Pair style is incompatible with KSpace style");
 }
 
 /* ----------------------------------------------------------------------
@@ -477,7 +473,8 @@ void PairLJClass2CoulLong::single(int i, int j, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJClass2CoulLong::extract_long(double *p_cut_coul)
+void *PairLJClass2CoulLong::extract(char *str)
 {
-  *p_cut_coul = cut_coul;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  return NULL;
 }

src/CLASS2/pair_lj_class2_coul_long.h

@@ -32,8 +32,7 @@ class PairLJClass2CoulLong : public Pair {
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   void single(int, int, int, int, double, double, double, int, One &);
-
+  void *extract(char *);
-  void extract_long(double *);
 
  private:
   double cut_lj_global;

src/DIPOLE/atom_vec_dipole.cpp

@@ -638,9 +638,9 @@ int AtomVecDipole::data_vel_hybrid(int m, char **values)
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */
 
-int AtomVecDipole::memory_usage()
+double AtomVecDipole::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
   if (atom->memcheck("type")) bytes += nmax * sizeof(int);

src/DIPOLE/atom_vec_dipole.h

@@ -45,7 +45,7 @@ class AtomVecDipole : public AtomVec {
   int data_atom_hybrid(int, char **);
   void data_vel(int, char **);
   int data_vel_hybrid(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int *tag,*type,*mask,*image;

src/GRANULAR/atom_vec_granular.cpp

@@ -711,9 +711,9 @@ int AtomVecGranular::data_vel_hybrid(int m, char **values)
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */
 
-int AtomVecGranular::memory_usage()
+double AtomVecGranular::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
   if (atom->memcheck("type")) bytes += nmax * sizeof(int);

src/GRANULAR/atom_vec_granular.h

@@ -46,7 +46,7 @@ class AtomVecGranular : public AtomVec {
   int data_atom_hybrid(int, char **);
   void data_vel(int, char **);
   int data_vel_hybrid(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  private:
   double PI;

src/GRANULAR/fix_gran_diag.cpp

@@ -114,15 +114,20 @@ int FixGranDiag::setmask()
 
 void FixGranDiag::init()
 {
-  // insure use of granular pair_style
   // set local values from Pair values
 
-  pair = force->pair_match("gran");
+  if (force->pair == NULL)
-  if (pair == NULL)
     error->all("Fix gran/diag is incompatible with Pair style");
-  int dampflag;
+  double *p_xkk = (double *) force->pair->extract("xkk");
-  double gamman;
+  double *p_gamman = (double *) force->pair->extract("gamman");
-  pair->extract_gran(&xkk,&gamman,&xmu,&dampflag);
+  double *p_xmu = (double *) force->pair->extract("xmu");
+  int *p_dampflag = (int *) force->pair->extract("dampflag");
+  if (!p_xkk || !p_gamman || !p_xmu || !p_dampflag)
+    error->all("Fix gran/diag is incompatible with Pair style");
+  xkk = *p_xkk;
+  double gamman = *p_gamman;
+  xmu = *p_xmu;
+  int dampflag = *p_dampflag;
   
   // same initialization as in pair_gran_history::init_style()
 

src/GRANULAR/fix_wall_gran.cpp

@@ -171,15 +171,13 @@ int FixWallGran::setmask()
 
 void FixWallGran::init()
 {
-  // insure use of granular pair_style
   // set local values from Pair values
 
-  Pair *pair = force->pair_match("gran");
+  if (force->pair == NULL)
-  if (pair == NULL)
     error->all("Fix wall/gran is incompatible with Pair style");
-  int itmp;
+  double *p_xkk = (double *) force->pair->extract("xkk");
-  double tmp1,tmp2;
+  if (!p_xkk)  error->all("Fix wall/gran is incompatible with Pair style");
-  pair->extract_gran(&xkk,&tmp1,&tmp2,&itmp);
+  xkk = *p_xkk;
 
   // same initialization as in pair_gran_history::init_style()
 
@@ -648,10 +646,10 @@ void FixWallGran::hertzian(double rsq, double dx, double dy, double dz,
    memory usage of local atom-based arrays 
 ------------------------------------------------------------------------- */
 
-int FixWallGran::memory_usage()
+double FixWallGran::memory_usage()
 {
   int nmax = atom->nmax;
-  int bytes = nmax * sizeof(int);
+  double bytes = nmax * sizeof(int);
   bytes += 3*nmax * sizeof(double);
   return bytes;
 }

src/GRANULAR/fix_wall_gran.h

@@ -27,7 +27,7 @@ class FixWallGran : public Fix {
   void setup();
   void post_force(int);
 
-  int memory_usage();
+  double memory_usage();
   void grow_arrays(int);
   void copy_arrays(int, int);
   int pack_exchange(int, double *);

src/GRANULAR/pair_gran_history.cpp

@@ -479,11 +479,11 @@ void PairGranHistory::read_restart_settings(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-void PairGranHistory::extract_gran(double *p_xkk, double *p_gamman,
+void *PairGranHistory::extract(char *str)
-				   double *p_xmu, int *p_dampflag)
 {
-  *p_xkk = xkk;
+  if (strcmp(str,"xkk") == 0) return (void *) &xkk;
-  *p_gamman = gamman;
+  else if (strcmp(str,"gamman") == 0) return (void *) &gamman;
-  *p_xmu = xmu;
+  else if (strcmp(str,"xmu") == 0) return (void *) &xmu;
-  *p_dampflag = dampflag;
+  else if (strcmp(str,"dampflag") == 0) return (void *) &dampflag;
+  return NULL;
 }

src/GRANULAR/pair_gran_history.h

@@ -32,8 +32,7 @@ class PairGranHistory : public Pair {
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
-
+  void *extract(char *);
-  void extract_gran(double *, double *, double *, int *);
 
  protected:
   double xkk,xkkt,xmu;

src/KSPACE/ewald.cpp

@@ -93,18 +93,16 @@ void Ewald::init()
       error->all("Incorrect boundaries with slab Ewald");
   }
 
-  // insure use of long (or table) pair_style with long-range Coulombics
+  // extract short-range Coulombic cutoff from pair style
-  // set cutoff to Pair's short-range Coulombic cutoff
 
   qqrd2e = force->qqrd2e;
 
-  Pair *pair = force->pair_match("long");
+  if (force->pair == NULL)
-  if (pair == NULL) pair = force->pair_match("table");
+    error->all("KSpace style is incompatible with Pair style");
-  if (pair == NULL) error->all("KSpace style is incompatible with Pair style");
+  double *p_cutoff = (double *) force->pair->extract("cut_coul");
-  double cutoff;
+  if (p_cutoff == NULL)
-  pair->extract_long(&cutoff);
+    error->all("KSpace style is incompatible with Pair style");
-
+  double cutoff = *p_cutoff;
-  // compute qsum & qsqsum and warn if not charge-neutral
 
   qsum = qsqsum = 0.0;
   for (int i = 0; i < atom->nlocal; i++) {
@@ -835,9 +833,9 @@ void Ewald::slabcorr(int eflag)
    memory usage of local arrays 
 ------------------------------------------------------------------------- */
 
-int Ewald::memory_usage()
+double Ewald::memory_usage()
 {
-  int bytes = 3 * kmax3d * sizeof(int);
+  double bytes = 3 * kmax3d * sizeof(int);
   bytes += (1 + 3 + 6) * kmax3d * sizeof(double);
   bytes += 4 * kmax3d * sizeof(double);
   bytes += nmax*3 * sizeof(double);

src/KSPACE/ewald.h

@@ -25,7 +25,7 @@ class Ewald : public KSpace {
   void init();
   void setup();
   void compute(int, int);
-  int memory_usage();
+  double memory_usage();
 
  private:
   double PI;

src/KSPACE/pair_buck_coul_long.cpp

@@ -311,13 +311,9 @@ void PairBuckCoulLong::init_style()
 
   // insure use of KSpace long-range solver, set g_ewald
 
- if (force->kspace == NULL) 
+  if (force->kspace == NULL)
     error->all("Pair style is incompatible with KSpace style");
-  else if (strcmp(force->kspace_style,"ewald") == 0)
+  g_ewald = force->kspace->g_ewald;
-    g_ewald = force->kspace->g_ewald;
-  else if (strcmp(force->kspace_style,"pppm") == 0)
-    g_ewald = force->kspace->g_ewald;
-  else error->all("Pair style is incompatible with KSpace style");
 
   int irequest = neighbor->request(this);
 }
@@ -448,8 +444,9 @@ void PairBuckCoulLong::single(int i, int j, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void PairBuckCoulLong::extract_long(double *p_cut_coul)
+void *PairBuckCoulLong::extract(char *str)
 {
-  *p_cut_coul = cut_coul;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  return NULL;
 }
 

src/KSPACE/pair_buck_coul_long.h

@@ -32,8 +32,7 @@ class PairBuckCoulLong : public Pair {
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   void single(int, int, int, int, double, double, double, int, One &);
-
+  void *extract(char *);
-  void extract_long(double *);
 
  private:
   double cut_lj_global;

src/KSPACE/pair_coul_long.cpp

@@ -262,11 +262,7 @@ void PairCoulLong::init_style()
 
  if (force->kspace == NULL) 
     error->all("Pair style is incompatible with KSpace style");
-  else if (strcmp(force->kspace_style,"ewald") == 0)
+  g_ewald = force->kspace->g_ewald;
-    g_ewald = force->kspace->g_ewald;
-  else if (strcmp(force->kspace_style,"pppm") == 0)
-    g_ewald = force->kspace->g_ewald;
-  else error->all("Pair style is incompatible with KSpace style");
 
   // setup force tables
 
@@ -572,7 +568,8 @@ void PairCoulLong::single(int i, int j, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void PairCoulLong::extract_long(double *p_cut_coul)
+void *PairCoulLong::extract(char *str)
 {
-  *p_cut_coul = cut_coul;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  return NULL;
 }

src/KSPACE/pair_coul_long.h

@@ -32,8 +32,7 @@ class PairCoulLong : public Pair {
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   void single(int, int, int, int, double, double, double, int, One &);
-
+  void *extract(char *);
-  void extract_long(double *);
 
  private:
   double cut_coul,cut_coulsq;

src/KSPACE/pair_lj_charmm_coul_long.cpp

@@ -52,6 +52,7 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp)
 {
   respa_enable = 1;
   ftable = NULL;
+  implicit = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -801,13 +802,7 @@ void PairLJCharmmCoulLong::init_style()
 
   if (force->kspace == NULL)
     error->all("Pair style is incompatible with KSpace style");
-  else if (strcmp(force->kspace_style,"ewald") == 0)
+  g_ewald = force->kspace->g_ewald;
-    g_ewald = force->kspace->g_ewald;
-  else if (strcmp(force->kspace_style,"pppm") == 0)
-    g_ewald = force->kspace->g_ewald;
-  else if (strcmp(force->kspace_style,"pppm2") == 0)
-    g_ewald = force->kspace->g_ewald;
-  else error->all("Pair style is incompatible with KSpace style");
   
   // setup force tables
 
@@ -1217,22 +1212,13 @@ void PairLJCharmmCoulLong::single(int i, int j, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCharmmCoulLong::extract_charmm(double ***p_lj14_1, 
+void *PairLJCharmmCoulLong::extract(char *str)
-					  double ***p_lj14_2,
-					  double ***p_lj14_3,
-					  double ***p_lj14_4,
-					  int *p_implicit_flag)
 {
-  *p_lj14_1 = lj14_1;
+  if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1;
-  *p_lj14_2 = lj14_2;
+  else if (strcmp(str,"lj14_2") == 0) return (void *) lj14_2;
-  *p_lj14_3 = lj14_3;
+  else if (strcmp(str,"lj14_3") == 0) return (void *) lj14_3;
-  *p_lj14_4 = lj14_4;
+  else if (strcmp(str,"lj14_4") == 0) return (void *) lj14_4;
-  *p_implicit_flag = 0;
+  else if (strcmp(str,"implicit") == 0) return (void *) &implicit;
-}
+  else if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
-
+  return NULL;
-/* ---------------------------------------------------------------------- */
-
-void PairLJCharmmCoulLong::extract_long(double *p_cut_coul)
-{
-  *p_cut_coul = cut_coul;
 }

src/KSPACE/pair_lj_charmm_coul_long.h

@@ -37,10 +37,10 @@ class PairLJCharmmCoulLong : public Pair {
   void compute_inner();
   void compute_middle();
   void compute_outer(int, int);
-  void extract_charmm(double ***, double ***, double ***, double ***, int *);
+  void *extract(char *);
-  void extract_long(double *);
 
  protected:
+  int implicit;
   double cut_lj_inner,cut_lj;
   double cut_lj_innersq,cut_ljsq;
   double cut_coul,cut_coulsq;

src/KSPACE/pair_lj_cut_coul_long.cpp

@@ -736,13 +736,9 @@ void PairLJCutCoulLong::init_style()
 
   // insure use of KSpace long-range solver, set g_ewald
 
- if (force->kspace == NULL) 
+  if (force->kspace == NULL)
     error->all("Pair style is incompatible with KSpace style");
-  else if (strcmp(force->kspace_style,"ewald") == 0)
+  g_ewald = force->kspace->g_ewald;
-    g_ewald = force->kspace->g_ewald;
-  else if (strcmp(force->kspace_style,"pppm") == 0)
-    g_ewald = force->kspace->g_ewald;
-  else error->all("Pair style is incompatible with KSpace style");
 
   // setup force tables
 
@@ -1159,7 +1155,8 @@ void PairLJCutCoulLong::single(int i, int j, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCutCoulLong::extract_long(double *p_cut_coul)
+void *PairLJCutCoulLong::extract(char *str)
 {
-  *p_cut_coul = cut_coul;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  return NULL;
 }

src/KSPACE/pair_lj_cut_coul_long.h

@@ -37,7 +37,7 @@ class PairLJCutCoulLong : public Pair {
   void compute_inner();
   void compute_middle();
   void compute_outer(int, int);
-  void extract_long(double *);
+  void *extract(char *);
 
  protected:
   double cut_lj_global;

src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp

@@ -577,13 +577,12 @@ void PairLJCutCoulLongTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCutCoulLongTIP4P::extract_tip4p(double *p_qdist, 
+void *PairLJCutCoulLongTIP4P::extract(char *str)
-					   int *p_typeO, int *p_typeH,
-					   int *p_typeA, int *p_typeB)
 {
-  *p_qdist = qdist;
+  if (strcmp(str,"qdist") == 0) return (void *) &qdist;
-  *p_typeO = typeO;
+  else if (strcmp(str,"typeO") == 0) return (void *) &typeO;
-  *p_typeH = typeH;
+  else if (strcmp(str,"typeH") == 0) return (void *) &typeH;
-  *p_typeA = typeA;
+  else if (strcmp(str,"typeA") == 0) return (void *) &typeA;
-  *p_typeB = typeB;
+  else if (strcmp(str,"typeB") == 0) return (void *) &typeB;
+  return NULL;
 }

src/KSPACE/pair_lj_cut_coul_long_tip4p.h

@@ -26,8 +26,7 @@ class PairLJCutCoulLongTIP4P : public PairLJCutCoulLong {
   void init_style();
   void write_restart_settings(FILE *fp);
   void read_restart_settings(FILE *fp);
-
+  void *extract(char *);
-  void extract_tip4p(double *, int *, int *, int *, int *);
 
  private:
   int typeH,typeO;             // atom types of TIP4P water H and O atoms

src/KSPACE/pppm.cpp

@@ -129,29 +129,37 @@ void PPPM::init()
 
   deallocate();
 
-  // insure use of long (or table) pair_style with long-range Coulombics
+  // extract short-range Coulombic cutoff from pair style
-  // set cutoff to Pair's short-range Coulombic cutoff
 
   qqrd2e = force->qqrd2e;
 
-  Pair *pair = force->pair_match("long");
+  if (force->pair == NULL)
-  if (pair == NULL) pair = force->pair_match("table");
+    error->all("KSpace style is incompatible with Pair style");
-  if (pair == NULL) error->all("KSpace style is incompatible with Pair style");
+  double *p_cutoff = (double *) force->pair->extract("cut_coul");
-  pair->extract_long(&cutoff);
+  if (p_cutoff == NULL)
+    error->all("KSpace style is incompatible with Pair style");
+  cutoff = *p_cutoff;
 
-  // insure use of TIP4P pair_style with TIP4P long-range Coulombics
+  // if kspace is TIP4P, extract TIP4P params from pair style
-  // set TIP4P params from Pair's params
 
   qdist = 0.0;
 
-  pair = force->pair_match("tip4p");
+  if (strcmp(force->kspace_style,"pppm/tip4p") == 0) {
-  if (strcmp(force->kspace_style,"pppm/tip4p") != 0 && pair != NULL)
+    if (force->pair == NULL)
-    error->all("KSpace style is incompatible with Pair style");
+      error->all("KSpace style is incompatible with Pair style");
-  if (strcmp(force->kspace_style,"pppm/tip4p") == 0 && pair == NULL)
+    double *p_qdist = (double *) force->pair->extract("qdist");
-    error->all("KSpace style is incompatible with Pair style");
+    int *p_typeO = (int *) force->pair->extract("typeO");
-  if (pair) {
+    int *p_typeH = (int *) force->pair->extract("typeH");
-    int typeA,typeB;
+    int *p_typeA = (int *) force->pair->extract("typeA");
-    pair->extract_tip4p(&qdist,&typeO,&typeH,&typeA,&typeB);
+    int *p_typeB = (int *) force->pair->extract("typeB");
+    if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
+      error->all("KSpace style is incompatible with Pair style");
+    qdist = *p_qdist;
+    typeO = *p_typeO;
+    typeH = *p_typeH;
+    int typeA = *p_typeA;
+    int typeB = *p_typeB;
+
     if (force->angle == NULL || force->bond == NULL)
       error->all("Bond and angle potentials must be defined for TIP4P");
     double theta = force->angle->equilibrium_angle(typeA);
@@ -1881,9 +1889,9 @@ void PPPM::timing(int n, double &time3d, double &time1d)
    memory usage of local arrays 
 ------------------------------------------------------------------------- */
 
-int PPPM::memory_usage()
+double PPPM::memory_usage()
 {
-  int bytes = nmax*3 * sizeof(double);
+  double bytes = nmax*3 * sizeof(double);
   int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * 
     (nzhi_out-nzlo_out+1);
   bytes += 4 * nbrick * sizeof(double);

src/KSPACE/pppm.h

@@ -26,7 +26,7 @@ class PPPM : public KSpace {
   void setup();
   void compute(int, int);
   void timing(int, double &, double &);
-  int memory_usage();
+  double memory_usage();
 
  protected:
   int me,nprocs;

src/MANYBODY/pair_eam.cpp

@@ -870,9 +870,9 @@ void PairEAM::unpack_reverse_comm(int n, int *list, double *buf)
    memory usage of local atom-based arrays 
 ------------------------------------------------------------------------- */
 
-int PairEAM::memory_usage()
+double PairEAM::memory_usage()
 {
-  int bytes = 2 * nmax * sizeof(double);
+  double bytes = 2 * nmax * sizeof(double);
   return bytes;
 }
 
@@ -880,7 +880,7 @@ int PairEAM::memory_usage()
    swap fp array with one passed in by caller
 ------------------------------------------------------------------------- */
 
-void PairEAM::extract_eam(double *fp_caller, double **fp_caller_hold)
+void PairEAM::swap_eam(double *fp_caller, double **fp_caller_hold)
 {
   double *tmp = fp;
   fp = fp_caller;

src/MANYBODY/pair_eam.h

@@ -35,9 +35,8 @@ class PairEAM : 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();
-
+  void swap_eam(double *, double **);
-  void extract_eam(double *, double **);
 
  protected:
   double cutforcesq,cutmax;

src/MOLECULE/angle_hybrid.cpp

@@ -251,9 +251,9 @@ double AngleHybrid::single(int type, int i1, int i2, int i3)
    memory usage
 ------------------------------------------------------------------------- */
 
-int AngleHybrid::memory_usage()
+double AngleHybrid::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
   for (int m = 0; m < nstyles; m++) bytes += maxangle[m]*4 * sizeof(int);
   for (int m = 0; m < nstyles; m++) 
     if (styles[m]) bytes += styles[m]->memory_usage();

src/MOLECULE/angle_hybrid.h

@@ -30,7 +30,7 @@ class AngleHybrid : public Angle {
   void write_restart(FILE *);
   void read_restart(FILE *);
   double single(int, int, int, int);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nstyles;                  // # of different angle styles

src/MOLECULE/atom_vec_angle.cpp

@@ -631,9 +631,9 @@ int AtomVecAngle::data_atom_hybrid(int nlocal, char **values)
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */
 
-int AtomVecAngle::memory_usage()
+double AtomVecAngle::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
   if (atom->memcheck("type")) bytes += nmax * sizeof(int);

src/MOLECULE/atom_vec_angle.h

@@ -40,7 +40,7 @@ class AtomVecAngle : public AtomVec {
   void create_atom(int, double *);
   void data_atom(double *, int, char **);
   int data_atom_hybrid(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int *tag,*type,*mask,*image;

src/MOLECULE/atom_vec_bond.cpp

@@ -572,9 +572,9 @@ int AtomVecBond::data_atom_hybrid(int nlocal, char **values)
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */
 
-int AtomVecBond::memory_usage()
+double AtomVecBond::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
   if (atom->memcheck("type")) bytes += nmax * sizeof(int);

src/MOLECULE/atom_vec_bond.h

@@ -40,7 +40,7 @@ class AtomVecBond : public AtomVec {
   void create_atom(int, double *);
   void data_atom(double *, int, char **);
   int data_atom_hybrid(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int *tag,*type,*mask,*image;

src/MOLECULE/atom_vec_full.cpp

@@ -782,9 +782,9 @@ int AtomVecFull::data_atom_hybrid(int nlocal, char **values)
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */
 
-int AtomVecFull::memory_usage()
+double AtomVecFull::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
   if (atom->memcheck("type")) bytes += nmax * sizeof(int);

src/MOLECULE/atom_vec_full.h

@@ -40,7 +40,7 @@ class AtomVecFull : public AtomVec {
   void create_atom(int, double *);
   void data_atom(double *, int, char **);
   int data_atom_hybrid(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int *tag,*type,*mask,*image;

src/MOLECULE/atom_vec_molecular.cpp

@@ -766,9 +766,9 @@ int AtomVecMolecular::data_atom_hybrid(int nlocal, char **values)
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */
 
-int AtomVecMolecular::memory_usage()
+double AtomVecMolecular::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
   if (atom->memcheck("type")) bytes += nmax * sizeof(int);

src/MOLECULE/atom_vec_molecular.h

@@ -40,7 +40,7 @@ class AtomVecMolecular : public AtomVec {
   void create_atom(int, double *);
   void data_atom(double *, int, char **);
   int data_atom_hybrid(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int *tag,*type,*mask,*image;

src/MOLECULE/bond_hybrid.cpp

@@ -261,9 +261,9 @@ void BondHybrid::single(int type, double rsq, int i, int j,
    memory usage
 ------------------------------------------------------------------------- */
 
-int BondHybrid::memory_usage()
+double BondHybrid::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
   for (int m = 0; m < nstyles; m++) bytes += maxbond[m]*3 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();

src/MOLECULE/dihedral_charmm.cpp

@@ -275,7 +275,7 @@ void DihedralCharmm::compute(int eflag, int vflag)
       r2inv = 1.0/rsq;
       r6inv = r2inv*r2inv*r2inv;
 
-      if (implicit_flag) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
+      if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
       else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
       forcelj = r6inv * (lj14_1[itype][jtype]*r6inv - lj14_2[itype][jtype]);
       fforce = weight[type] * (forcelj+forcecoul)*r2inv;
@@ -391,10 +391,16 @@ void DihedralCharmm::init_style()
     if (weight[i] > 0.0) weightflag = 1;
 
   if (weightflag) {
-    Pair *pair = force->pair_match("charmm");
+    if (force->pair == NULL)
-    if (pair == NULL)
       error->all("Dihedral charmm is incompatible with Pair style");
-    pair->extract_charmm(&lj14_1,&lj14_2,&lj14_3,&lj14_4,&implicit_flag);
+    lj14_1 = (double **) force->pair->extract("lj14_1");
+    lj14_2 = (double **) force->pair->extract("lj14_2");
+    lj14_3 = (double **) force->pair->extract("lj14_3");
+    lj14_4 = (double **) force->pair->extract("lj14_4");
+    int *ptr = (int *) force->pair->extract("implicit");
+    if (!lj14_1 || !lj14_2 || !lj14_3 || !lj14_4 || !ptr)
+      error->all("Dihedral charmm is incompatible with Pair style");
+    implicit = *ptr;
   }
 }
 

src/MOLECULE/dihedral_charmm.h

@@ -33,7 +33,7 @@ class DihedralCharmm : public Dihedral {
   double *k,*weight,*cos_shift,*sin_shift;
   int *multiplicity,*shift;
   double **lj14_1,**lj14_2,**lj14_3,**lj14_4;
-  int implicit_flag;
+  int implicit;
 
   void allocate();
 };

src/MOLECULE/dihedral_hybrid.cpp

@@ -248,9 +248,9 @@ void DihedralHybrid::read_restart(FILE *fp)
    memory usage
 ------------------------------------------------------------------------- */
 
-int DihedralHybrid::memory_usage()
+double DihedralHybrid::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
   for (int m = 0; m < nstyles; m++) bytes += maxdihedral[m]*5 * sizeof(int);
   for (int m = 0; m < nstyles; m++) 
     if (styles[m]) bytes += styles[m]->memory_usage();

src/MOLECULE/dihedral_hybrid.h

@@ -29,7 +29,7 @@ class DihedralHybrid : public Dihedral {
   void init_style();
   void write_restart(FILE *);
   void read_restart(FILE *);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nstyles;                  // # of different dihedral styles

src/MOLECULE/improper_hybrid.cpp

@@ -235,9 +235,9 @@ void ImproperHybrid::read_restart(FILE *fp)
    memory usage
 ------------------------------------------------------------------------- */
 
-int ImproperHybrid::memory_usage()
+double ImproperHybrid::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
   for (int m = 0; m < nstyles; m++) bytes += maximproper[m]*5 * sizeof(int);
   for (int m = 0; m < nstyles; m++) 
     if (styles[m]) bytes += styles[m]->memory_usage();

src/MOLECULE/improper_hybrid.h

@@ -28,7 +28,7 @@ class ImproperHybrid : public Improper {
   void coeff(int, int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nstyles;                  // # of different improper styles

src/MOLECULE/pair_lj_charmm_coul_charmm.cpp

@@ -18,6 +18,7 @@
 #include "math.h"
 #include "stdio.h"
 #include "stdlib.h"
+#include "string.h"
 #include "pair_lj_charmm_coul_charmm.h"
 #include "atom.h"
 #include "comm.h"
@@ -34,7 +35,10 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp) {}
+PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp)
+{
+  implicit = 0;
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -496,15 +500,12 @@ void PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCharmmCoulCharmm::extract_charmm(double ***p_lj14_1, 
+void *PairLJCharmmCoulCharmm::extract(char *str)
-					    double ***p_lj14_2,
-					    double ***p_lj14_3,
-					    double ***p_lj14_4,
-					    int *p_implicit_flag)
 {
-  *p_lj14_1 = lj14_1;
+  if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1;
-  *p_lj14_2 = lj14_2;
+  else if (strcmp(str,"lj14_2") == 0) return (void *) lj14_2;
-  *p_lj14_3 = lj14_3;
+  else if (strcmp(str,"lj14_3") == 0) return (void *) lj14_3;
-  *p_lj14_4 = lj14_4;
+  else if (strcmp(str,"lj14_4") == 0) return (void *) lj14_4;
-  *p_implicit_flag = 0;
+  else if (strcmp(str,"implicit") == 0) return (void *) &implicit;
+  return NULL;
 }

src/MOLECULE/pair_lj_charmm_coul_charmm.h

@@ -32,11 +32,10 @@ class PairLJCharmmCoulCharmm : public Pair {
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   virtual void single(int, int, int, int, double, double, double, int, One &);
-
+  virtual void *extract(char *);
-  virtual void extract_charmm(double ***, double ***,
-			      double ***, double ***, int *);
 
  protected:
+  int implicit;
   double cut_lj_inner,cut_lj,cut_coul_inner,cut_coul;
   double cut_lj_innersq,cut_ljsq,cut_coul_innersq,cut_coulsq,cut_bothsq;
   double denom_lj,denom_coul;

src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp

@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "math.h"
+#include "string.h"
 #include "pair_lj_charmm_coul_charmm_implicit.h"
 #include "atom.h"
 #include "force.h"
@@ -22,7 +23,10 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairLJCharmmCoulCharmmImplicit::PairLJCharmmCoulCharmmImplicit(LAMMPS *lmp) :
-  PairLJCharmmCoulCharmm(lmp) {}
+  PairLJCharmmCoulCharmm(lmp)
+{
+  implicit = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -217,15 +221,12 @@ void PairLJCharmmCoulCharmmImplicit::single(int i, int j, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJCharmmCoulCharmmImplicit::extract_charmm(double ***p_lj14_1, 
+void *PairLJCharmmCoulCharmmImplicit::extract(char *str)
-						    double ***p_lj14_2,
-						    double ***p_lj14_3,
-						    double ***p_lj14_4,
-						    int *p_implicit_flag)
 {
-  *p_lj14_1 = lj14_1;
+  if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1;
-  *p_lj14_2 = lj14_2;
+  else if (strcmp(str,"lj14_2") == 0) return (void *) lj14_2;
-  *p_lj14_3 = lj14_3;
+  else if (strcmp(str,"lj14_3") == 0) return (void *) lj14_3;
-  *p_lj14_4 = lj14_4;
+  else if (strcmp(str,"lj14_4") == 0) return (void *) lj14_4;
-  *p_implicit_flag = 1;
+  else if (strcmp(str,"implicit") == 0) return (void *) &implicit;
+  return NULL;
 }

src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h

@@ -23,8 +23,7 @@ class PairLJCharmmCoulCharmmImplicit : public PairLJCharmmCoulCharmm {
   PairLJCharmmCoulCharmmImplicit(class LAMMPS *);
   void compute(int, int);
   void single(int, int, int, int, double, double, double, int, One &);
-
+  void *extract(char *);
-  void extract_charmm(double ***, double ***, double ***, double ***, int *);
 };
 
 }

src/USER-EWALDN/ewald_n.cpp

@@ -15,17 +15,6 @@
    Contributing author: Pieter J. in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
-/* ----------------------------------------------------------------------
-   module:	ewald_n.cpp
-   author:	Pieter J. in 't Veld for SNL
-   date:	September 13, 2006.
-   usage:	kspace ewald/n precision
-   		  precision 			set precision of all orders
-   remarks:	- cut off and precision are assumed identical for all orders
-		- coulombics from Macromolecules 1989, 93, 7320
-		- dipoles from J. Chem. Phys. 2000, 113, 10913
-*  ---------------------------------------------------------------------- */
-
 #include "mpi.h"
 #include "string.h"
 #include "stdio.h"
@@ -78,9 +67,10 @@ EwaldN::~EwaldN()
 
 void EwaldN::init()
 {
-  nkvec = nkvec_max = nevec = nevec_max = bytes = 0;
+  nkvec = nkvec_max = nevec = nevec_max = 0;
   nfunctions = nsums = sums = 0;
   nbox = -1;
+  bytes = 0.0;
 
   if (!comm->me) {					// output message
     if (screen) fprintf(screen,"EwaldN initialization ...\n");
@@ -103,11 +93,12 @@ void EwaldN::init()
   mumurd2e = dielectric = 1.0;
   
   Pair *pair = force->pair;
-  void *ptr = pair ? pair->extract_ptr("ewald_order") : NULL;
+  int *ptr = pair ? (int *) pair->extract("ewald_order") : NULL;
-  if (!ptr) error->all("KSpace style is incompatible with Pair style");
+  double *cutoff = pair ? (double *) pair->extract("cut_coul") : NULL;
-  int ewald_order = *((int *) ptr);
+  if (!(ptr||cutoff)) 
-  int ewald_mix = *((int *) pair->extract_ptr("ewald_mix"));
+    error->all("KSpace style is incompatible with Pair style");
-  double cutoff = *((double *) pair->extract_ptr("ewald_cut"));
+  int ewald_order = ptr ? *((int *) ptr) : 1<<1;
+  int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix")) : GEOMETRIC;
   memset(function, 0, EWALD_NFUNCS*sizeof(int));
   for (int i=0; i<=EWALD_NORDER; ++i)			// transcribe order
     if (ewald_order&(1<<i)) {				// from pair_style
@@ -131,7 +122,7 @@ void EwaldN::init()
       nsums += n[k];
     }
   
-  g_ewald = (1.35 - 0.15*log(precision))/cutoff;	// determine resolution
+  g_ewald = (1.35 - 0.15*log(precision))/ *cutoff;	// determine resolution
   g2_max = -4.0*g_ewald*g_ewald*log(precision);
 
   if (!comm->me) {					// output results
@@ -305,15 +296,15 @@ void EwaldN::init_coeffs()				// local pair coeffs
   int n = atom->ntypes;
 
   if (function[1]) {					// geometric 1/r^6
-    double **b = (double **) force->pair->extract_ptr("B");
+    double **b = (double **) force->pair->extract("B");
     delete [] B;
     B = new double[n+1];
     bytes += (n+1)*sizeof(double);
     for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
   }
   if (function[2]) {					// arithmetic 1/r^6
-    double **epsilon = (double **) force->pair->extract_ptr("epsilon");
+    double **epsilon = (double **) force->pair->extract("epsilon");
-    double **sigma = (double **) force->pair->extract_ptr("sigma");
+    double **sigma = (double **) force->pair->extract("sigma");
     if (!(epsilon&&sigma))
       error->all("epsilon or sigma reference not set by pair style in ewald/n");
     double eps_i, sigma_i, sigma_n, *bi = B = new double[7*n+7];

src/USER-EWALDN/ewald_n.h

@@ -35,14 +35,15 @@ class EwaldN : public KSpace {
   void init();
   void setup();
   void compute(int, int);
-  int memory_usage() { return bytes; }
+  double memory_usage() {return bytes;}
 
  private:
   double unit[6];
   int function[EWALD_NFUNCS], first_output;
 
   int nkvec, nkvec_max, nevec, nevec_max,
-      nbox, nfunctions, nsums, bytes, sums;
+      nbox, nfunctions, nsums, sums;
+  double bytes;
   double precision, g2_max;
   double *kenergy, energy_self[EWALD_NFUNCS];
   double *kvirial, virial_self[EWALD_NFUNCS];

src/USER-EWALDN/pair_buck_coul.cpp

@@ -15,21 +15,6 @@
    Contributing author: Pieter J. in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
-/* ----------------------------------------------------------------------
-   module:	pair_buck_coul.cpp
-   author:	Pieter J. in 't Veld for SNL
-   date:	October 2, 2006.
-   purpose:	definition of short and long range buckingham and coulombic
-		pair potentials.
-   usage:	pair_style buck/coul
-		  long|cut|off		control r^-6 contribution
-		  long|cut|off		control r^-1 contribution
-		  rcut6			set r^-6 cut off
-		  [rcut1]		set r^-1 cut off
-   remarks:	rcut1 cannot be set when both contributions are set to long,
-		rcut1 = rcut6 when ommited.
-*  ---------------------------------------------------------------------- */
-
 #include "math.h"
 #include "stdio.h"
 #include "stdlib.h"
@@ -40,6 +25,7 @@
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
+#include "neigh_request.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
@@ -184,25 +170,19 @@ void PairBuckCoul::allocate()
    extract protected data from object
 ------------------------------------------------------------------------- */
 
-void *PairBuckCoul::extract_ptr(char *id)
+void *PairBuckCoul::extract(char *id)
 {
   char *ids[] = {
-    "B", "sigma", "epsilon", "ewald_order", "ewald_cut", "ewald_mix", NULL};
+    "B", "sigma", "epsilon", "ewald_order", "ewald_cut", "ewald_mix",
+    "cut_coul", NULL};
   void *ptrs[] = {
-    buck_c, NULL, NULL, &ewald_order, &cut_coul, &mix_flag, NULL};
+    buck_c, NULL, NULL, &ewald_order, &cut_coul, &mix_flag, &cut_coul, NULL};
   int i;
 
   for (i=0; ids[i]&&strcmp(ids[i], id); ++i);
   return ptrs[i];
 }
 
-/* ---------------------------------------------------------------------- */
-
-void PairBuckCoul::extract_long(double *p_cut_coul)
-{
-  *p_cut_coul = cut_coul;
-}
-
 /* ----------------------------------------------------------------------
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
@@ -307,18 +287,12 @@ void PairBuckCoul::init_style()
   if (ewald_order&(1<<1)) {				// r^-1 kspace
     if (force->kspace == NULL) 
       error->all("Pair style is incompatible with KSpace style");
-    else if (strcmp(force->kspace_style,"ewald") == 0)
+    g_ewald = force->kspace->g_ewald;
-      g_ewald = force->kspace->g_ewald;
-    else if (strcmp(force->kspace_style,"ewald/n") == 0)
-      g_ewald = force->kspace->g_ewald;
-    else if (strcmp(force->kspace_style,"pppm") == 0)
-      g_ewald = force->kspace->g_ewald;
-    else error->all("Pair style is incompatible with KSpace style");
   }
   if (ewald_order&(1<<6)) {				// r^-6 kspace
     if (!force->kspace && strcmp(force->kspace_style,"ewald/n"))
       error->all("Pair style is incompatible with KSpace style");
-    else g_ewald = force->kspace->g_ewald;
+    g_ewald = force->kspace->g_ewald;
   }
 
   // setup force tables

src/USER-EWALDN/pair_buck_coul.h

@@ -37,8 +37,7 @@ class PairBuckCoul : public Pair {
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   void single(int, int, int, int, double, double, double, int, One &);
-  void *extract_ptr(char *);
+  void *extract(char *);
-  void extract_long(double *);
 
   void compute_inner();
   void compute_middle();

src/USER-EWALDN/pair_lj_coul.cpp

@@ -15,22 +15,6 @@
    Contributing author: Pieter J. in 't Veld (SNL)
 ------------------------------------------------------------------------- */
 
-/* ----------------------------------------------------------------------
-   module:	pair_lj_coul.cpp
-   author:	Pieter J. in 't Veld for SNL
-   date:	September 21, 2006.
-   purpose:	definition of short and long range lj and coulombic pair
-		potentials.
-   usage:	pair_style lj/coul
-		  long|cut|off		control r^-6 contribution
-		  long|cut|off		control r^-1 contribution
-		  rcut6			set r^-6 cut off
-		  [rcut1]		set r^-1 cut off
-   remarks:	- rcut1 cannot be set when both contributions are set to long,
-		  rcut1 = rcut6 when ommited
-		- coulombics from Macromolecules 1989, 93, 7320
-*  ---------------------------------------------------------------------- */
-
 #include "math.h"
 #include "stdio.h"
 #include "stdlib.h"
@@ -41,6 +25,7 @@
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
+#include "neigh_request.h"
 #include "force.h"
 #include "kspace.h"
 #include "update.h"
@@ -181,25 +166,19 @@ void PairLJCoul::allocate()
    extract protected data from object
 ------------------------------------------------------------------------- */
 
-void *PairLJCoul::extract_ptr(char *id)
+void *PairLJCoul::extract(char *id)
 {
   char *ids[] = {
-    "B", "sigma", "epsilon", "ewald_order", "ewald_cut", "ewald_mix", NULL};
+    "B", "sigma", "epsilon", "ewald_order", "ewald_cut", "ewald_mix",
+    "cut_coul", NULL};
   void *ptrs[] = {
-    lj4, sigma, epsilon, &ewald_order, &cut_coul, &mix_flag, NULL};
+    lj4, sigma, epsilon, &ewald_order, &cut_coul, &mix_flag, &cut_coul, NULL};
   int i;
 
   for (i=0; ids[i]&&strcmp(ids[i], id); ++i);
   return ptrs[i];
 }
 
-/* ---------------------------------------------------------------------- */
-
-void PairLJCoul::extract_long(double *p_cut_coul)
-{
-  *p_cut_coul = cut_coul;
-}
-
 /* ----------------------------------------------------------------------
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */

src/USER-EWALDN/pair_lj_coul.h

@@ -36,8 +36,7 @@ class PairLJCoul : public Pair {
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   void single(int, int, int, int, double, double, double, int, One &);
-  void *extract_ptr(char *);
+  void *extract(char *);
-  void extract_long(double *);
 
   void compute_inner();
   void compute_middle();

src/XTC/dump_xtc.cpp

@@ -111,9 +111,9 @@ void DumpXTC::init()
    return # of bytes of allocated memory in buf and global coords array
 ------------------------------------------------------------------------- */
 
-int DumpXTC::memory_usage()
+double DumpXTC::memory_usage()
 {
-  int bytes = maxbuf * sizeof(double);
+  double bytes = maxbuf * sizeof(double);
   bytes += 3*natoms * sizeof(float);
   return bytes;
 }

src/XTC/dump_xtc.h

@@ -25,7 +25,7 @@ class DumpXTC : public Dump {
   DumpXTC(class LAMMPS *, int, char**);
   ~DumpXTC();
   void init();
-  int memory_usage();
+  double memory_usage();
 	
  private:
   int natoms,ntotal;

src/angle.h

@@ -37,7 +37,7 @@ class Angle : protected Pointers {
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
   virtual double single(int, int, int, int) = 0;
-  virtual int memory_usage() {return 0;}
+  virtual double memory_usage() {return 0.0;}
 };
 
 }

src/atom.cpp

@@ -1282,13 +1282,13 @@ void Atom::update_callback(int ifix)
    add in global to local mapping storage
 ------------------------------------------------------------------------- */
 
-int Atom::memory_usage()
+double Atom::memory_usage()
 {
   memlength = DELTA_MEMSTR;
   memstr = (char *) memory->smalloc(memlength*sizeof(char),"atom:memstr");
   memstr[0] = '\0';
 
-  int bytes = avec->memory_usage();
+  double bytes = avec->memory_usage();
   if (map_style == 1)
     bytes += map_tag_max * sizeof(int);
   else if (map_style == 2) {

src/atom.h

@@ -135,7 +135,7 @@ class Atom : protected Pointers {
   void delete_callback(const char *, int);
   void update_callback(int);
 
-  int memory_usage();
+  double memory_usage();
   int memcheck(const char *);
 
   // functions for global to local ID mapping

src/atom_vec.h

@@ -71,7 +71,7 @@ class AtomVec : protected Pointers {
   virtual void data_vel(int, char **);
   virtual int data_vel_hybrid(int, char **) {return 0;}
 
-  virtual int memory_usage() = 0;
+  virtual double memory_usage() = 0;
 
  protected:
   int nmax;                             // local copy of atom->nmax

src/atom_vec_atomic.cpp

@@ -444,9 +444,9 @@ int AtomVecAtomic::data_atom_hybrid(int nlocal, char **values)
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */
 
-int AtomVecAtomic::memory_usage()
+double AtomVecAtomic::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
   if (atom->memcheck("type")) bytes += nmax * sizeof(int);

src/atom_vec_atomic.h

@@ -38,7 +38,7 @@ class AtomVecAtomic : public AtomVec {
   void create_atom(int, double *);
   void data_atom(double *, int, char **);
   int data_atom_hybrid(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  protected:
   int *tag,*type,*mask,*image;

src/atom_vec_charge.cpp

@@ -484,9 +484,9 @@ int AtomVecCharge::data_atom_hybrid(int nlocal, char **values)
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */
 
-int AtomVecCharge::memory_usage()
+double AtomVecCharge::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
   if (atom->memcheck("type")) bytes += nmax * sizeof(int);

src/atom_vec_charge.h

@@ -39,7 +39,7 @@ class AtomVecCharge : public AtomVec {
   void create_atom(int, double *);
   void data_atom(double *, int, char **);
   int data_atom_hybrid(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int *tag,*type,*mask,*image;

src/atom_vec_hybrid.cpp

@@ -523,9 +523,9 @@ void AtomVecHybrid::data_vel(int m, char **values)
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */
 
-int AtomVecHybrid::memory_usage()
+double AtomVecHybrid::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
   for (int k = 0; k < nstyles; k++) bytes += styles[k]->memory_usage();
   return bytes;
 }

src/atom_vec_hybrid.h

@@ -44,7 +44,7 @@ class AtomVecHybrid : public AtomVec {
   void data_atom(double *, int, char **);
   int data_atom_hybrid(int, char **) {return 0;}
   void data_vel(int, char **);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int *tag,*type,*mask,*image;

src/bond.h

@@ -39,7 +39,7 @@ class Bond : protected Pointers {
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
   virtual void single(int, double, int, int, int, double &, double &) = 0;
-  virtual int memory_usage() {return 0;}
+  virtual double memory_usage() {return 0.0;}
 };
 
 }

src/bond_hybrid.h

@@ -33,7 +33,7 @@ class BondHybrid : public Bond {
   void write_restart(FILE *);
   void read_restart(FILE *);
   void single(int, double, int, int, int, double &, double &);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nstyles;                  // # of different bond styles

src/comm.cpp

@@ -1476,9 +1476,9 @@ void Comm::set(int narg, char **arg)
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */
 
-int Comm::memory_usage()
+double Comm::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
 
   for (int i = 0; i < nswap; i++) bytes += maxsendlist[i] * sizeof(int);
   bytes += maxsend * sizeof(double);

src/comm.h

@@ -53,7 +53,7 @@ class Comm : protected Pointers {
   void irregular();                 // irregular communication across all procs
 
   void set(int, char **);           // set communication style
-  int memory_usage();               // tally memory usage
+  double memory_usage();
 
  private:
   int triclinic;                    // 0 if domain is orthog, 1 if triclinic

src/compute.h

@@ -61,7 +61,7 @@ class Compute : protected Pointers {
   virtual int pack_reverse_comm(int, int, double *) {return 0;}
   virtual void unpack_reverse_comm(int, int *, double *) {}
 
-  virtual int memory_usage() {return 0;}
+  virtual double memory_usage() {return 0.0;}
 
  protected:
   int extra_dof,dynamic;

src/compute_attribute_atom.cpp

@@ -180,9 +180,9 @@ void ComputeAttributeAtom::compute_peratom()
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeAttributeAtom::memory_usage()
+double ComputeAttributeAtom::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
   if (allocate) {
     if (size_peratom == 0) bytes = nmax * sizeof(double);
     else bytes = size_peratom * nmax * sizeof(double);

src/compute_attribute_atom.h

@@ -24,7 +24,7 @@ class ComputeAttributeAtom : public Compute {
   ~ComputeAttributeAtom();
   void init() {}
   void compute_peratom();
-  int memory_usage();
+  double memory_usage();
 
  private:
   int which,allocate,nmax;

src/compute_centro_atom.cpp

@@ -307,8 +307,8 @@ void ComputeCentroAtom::select2(int k, int n, double *arr, int *iarr)
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeCentroAtom::memory_usage()
+double ComputeCentroAtom::memory_usage()
 {
-  int bytes = nmax * sizeof(double);
+  double bytes = nmax * sizeof(double);
   return bytes;
 }

src/compute_centro_atom.h

@@ -25,7 +25,7 @@ class ComputeCentroAtom : public Compute {
   void init();
   void init_list(int, class NeighList *);
   void compute_peratom();
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nmax,maxneigh;

src/compute_coord_atom.cpp

@@ -146,8 +146,8 @@ void ComputeCoordAtom::compute_peratom()
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeCoordAtom::memory_usage()
+double ComputeCoordAtom::memory_usage()
 {
-  int bytes = nmax * sizeof(double);
+  double bytes = nmax * sizeof(double);
   return bytes;
 }

src/compute_coord_atom.h

@@ -25,7 +25,7 @@ class ComputeCoordAtom : public Compute {
   void init();
   void init_list(int, class NeighList *);
   void compute_peratom();
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nmax;

src/compute_ebond_atom.cpp

@@ -159,8 +159,8 @@ void ComputeEbondAtom::unpack_reverse_comm(int n, int *list, double *buf)
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeEbondAtom::memory_usage()
+double ComputeEbondAtom::memory_usage()
 {
-  int bytes = nmax * sizeof(double);
+  double bytes = nmax * sizeof(double);
   return bytes;
 }

src/compute_ebond_atom.h

@@ -26,7 +26,7 @@ class ComputeEbondAtom : public Compute {
   void compute_peratom();
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nmax;

src/compute_epair_atom.cpp

@@ -224,8 +224,8 @@ void ComputeEpairAtom::unpack_reverse_comm(int n, int *list, double *buf)
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeEpairAtom::memory_usage()
+double ComputeEpairAtom::memory_usage()
 {
-  int bytes = nmax * sizeof(double);
+  double bytes = nmax * sizeof(double);
   return bytes;
 }

src/compute_epair_atom.h

@@ -27,7 +27,7 @@ class ComputeEpairAtom : public Compute {
   void compute_peratom();
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nmax,eamstyle;

src/compute_ke_atom.cpp

@@ -98,8 +98,8 @@ void ComputeKEAtom::compute_peratom()
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeKEAtom::memory_usage()
+double ComputeKEAtom::memory_usage()
 {
-  int bytes = nmax * sizeof(double);
+  double bytes = nmax * sizeof(double);
   return bytes;
 }

src/compute_ke_atom.h

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

src/compute_stress_atom.cpp

@@ -369,8 +369,8 @@ void ComputeStressAtom::unpack_reverse_comm(int n, int *list, double *buf)
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeStressAtom::memory_usage()
+double ComputeStressAtom::memory_usage()
 {
-  int bytes = nmax*6 * sizeof(double);
+  double bytes = nmax*6 * sizeof(double);
   return bytes;
 }

src/compute_stress_atom.h

@@ -28,7 +28,7 @@ class ComputeStressAtom : public Compute {
   void compute_peratom();
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
-  int memory_usage();
+  double memory_usage();
 
  private:
   int pairrequest,bondrequest,kerequest;

src/compute_sum_atom.cpp

@@ -149,9 +149,9 @@ void ComputeSumAtom::compute_peratom()
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeSumAtom::memory_usage()
+double ComputeSumAtom::memory_usage()
 {
-  int bytes = 0;
+  double bytes = 0.0;
   if (size_peratom == 0) bytes = nmax * sizeof(double);
   else bytes = nmax*size_peratom * sizeof(double);
   return bytes;

src/compute_sum_atom.h

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

src/compute_variable_atom.cpp

@@ -87,8 +87,8 @@ void ComputeVariableAtom::compute_peratom()
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
 
-int ComputeVariableAtom::memory_usage()
+double ComputeVariableAtom::memory_usage()
 {
-  int bytes = nmax * sizeof(double);
+  double bytes = nmax * sizeof(double);
   return bytes;
 }

src/compute_variable_atom.h

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

src/dihedral.h

@@ -38,7 +38,7 @@ class Dihedral : protected Pointers {
   virtual void coeff(int, int, char **) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
-  virtual int memory_usage() {return 0;}
+  virtual double memory_usage() {return 0.0;}
 };
 
 }

src/dump.cpp

@@ -255,9 +255,9 @@ void Dump::modify_params(int narg, char **arg)
    return # of bytes of allocated memory in buf
 ------------------------------------------------------------------------- */
 
-int Dump::memory_usage()
+double Dump::memory_usage()
 {
-  int bytes = maxbuf * sizeof(double);
+  double bytes = maxbuf * sizeof(double);
   return bytes;
 }
 

src/dump.h

@@ -48,7 +48,7 @@ class Dump : protected Pointers {
   virtual void init() {}
   void write();
   void modify_params(int, char **);
-  virtual int memory_usage();
+  virtual double memory_usage();
 
  protected:
   double boxxlo,boxxhi;      // local copies of domain values

src/dump_custom.cpp

@@ -1002,9 +1002,9 @@ int DumpCustom::modify_param(int narg, char **arg)
    return # of bytes of allocated memory in buf and choose and local arrays
 ------------------------------------------------------------------------- */
 
-int DumpCustom::memory_usage()
+double DumpCustom::memory_usage()
 {
-  int bytes = maxbuf * sizeof(double);
+  double bytes = maxbuf * sizeof(double);
   bytes += maxlocal * sizeof(int);
   bytes += maxlocal * sizeof(double);
   return bytes;

src/dump_custom.h

@@ -23,7 +23,7 @@ class DumpCustom : public Dump {
   DumpCustom(class LAMMPS *, int, char **);
   ~DumpCustom();
   void init();
-  int memory_usage();
+  double memory_usage();
 
  private:
   int nevery;                // dump frequency to check Fix against

src/dump_dcd.cpp

@@ -103,9 +103,9 @@ void DumpDCD::init()
    return # of bytes of allocated memory in buf and global coords array
 ------------------------------------------------------------------------- */
 
-int DumpDCD::memory_usage()
+double DumpDCD::memory_usage()
 {
-  int bytes = maxbuf * sizeof(double);
+  double bytes = maxbuf * sizeof(double);
   bytes += 3*natoms * sizeof(float);
   return bytes;
 }

src/dump_dcd.h

@@ -25,7 +25,7 @@ class DumpDCD : public Dump {
   DumpDCD(LAMMPS *, int, char**);
   ~DumpDCD();
   void init();
-  int memory_usage();
+  double memory_usage();
 
  private:
   int natoms,ntotal,headerflag,nevery_save,nframes;

src/dump_xyz.cpp

@@ -80,9 +80,9 @@ void DumpXYZ::init()
    return # of bytes of allocated memory in buf and global coords array
 ------------------------------------------------------------------------- */
 
-int DumpXYZ::memory_usage()
+double DumpXYZ::memory_usage()
 {
-  int bytes = maxbuf * sizeof(double);
+  double bytes = maxbuf * sizeof(double);
   if (igroup == 0) {
     bytes += natoms * sizeof(int);
     bytes += 3*natoms * sizeof(float);

src/dump_xyz.h

@@ -23,7 +23,7 @@ class DumpXYZ : public Dump {
   DumpXYZ(class LAMMPS *, int, char**);
   ~DumpXYZ();
   void init();
-  int memory_usage();
+  double memory_usage();
 	
  private:
   int natoms,ntotal;