git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5472 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MANYBODY/fix_qeq_comb.cpp

@@ -119,7 +119,7 @@ void FixQEQComb::init()
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   ngroup = group->count(igroup);
-  if (ngroup == 0.0) error->all("Fix qeq/comb group has no atoms");
+  if (ngroup == 0) error->all("Fix qeq/comb group has no atoms");
 }
 
 /* ---------------------------------------------------------------------- */

src/MANYBODY/fix_qeq_comb.h

@@ -22,6 +22,7 @@ FixStyle(qeq/comb,FixQEQComb)
 
 #include "stdio.h"
 #include "fix.h"
+#include "lmptype.h"
 
 namespace LAMMPS_NS {
 
@@ -40,7 +41,7 @@ class FixQEQComb : public Fix {
   int me,firstflag;
   double precision;
   int nlevels_respa;
-  double ngroup;
+  bigint ngroup;
   FILE *fp;
 
   class PairComb *comb;

src/SRD/fix_srd.cpp

@@ -1075,7 +1075,7 @@ void FixSRD::vbin_unpack(double *buf, BinAve *vbin, int n, int *list)
 
 void FixSRD::collisions_single()
 {
-  int i,j,k,m,type,nbig,ibin,ibounce,inside,collide_flag;
+  int i,j,k,m,type,mbig,ibin,ibounce,inside,collide_flag;
   double dt,t_remain;
   double norm[3],xscoll[3],xbcoll[3],vsnew[3];
   Big *big;
@@ -1107,11 +1107,11 @@ void FixSRD::collisions_single()
     dt = dt_big;
 
     while (collide_flag) {
-      nbig = nbinbig[ibin];
+      mbig = nbinbig[ibin];
-      if (ibounce == 0) ncheck += nbig;
+      if (ibounce == 0) ncheck += mbig;
 
       collide_flag = 0;
-      for (m = 0; m < nbig; m++) {
+      for (m = 0; m < mbig; m++) {
 	k = binbig[ibin][m];
 	big = &biglist[k];
 	j = big->index;
@@ -1236,7 +1236,7 @@ void FixSRD::collisions_single()
 
 void FixSRD::collisions_multi()
 {
-  int i,j,k,m,type,nbig,ibin,ibounce,inside,jfirst,typefirst;
+  int i,j,k,m,type,mbig,ibin,ibounce,inside,jfirst,typefirst;
   double dt,t_remain,t_first;
   double norm[3],xscoll[3],xbcoll[3],vsnew[3];
   double normfirst[3],xscollfirst[3],xbcollfirst[3];
@@ -1268,11 +1268,11 @@ void FixSRD::collisions_multi()
     dt = dt_big;
 
     while (1) {
-      nbig = nbinbig[ibin];
+      mbig = nbinbig[ibin];
-      if (ibounce == 0) ncheck += nbig;
+      if (ibounce == 0) ncheck += mbig;
 
       t_first = 0.0;
-      for (m = 0; m < nbig; m++) {
+      for (m = 0; m < mbig; m++) {
 	k = binbig[ibin][m];
 	big = &biglist[k];
 	j = big->index;
@@ -2236,9 +2236,9 @@ void FixSRD::parameterize()
 
   // particle counts
 
-  double nbig = 0.0;
+  bigint mbig = 0;
-  if (bigexist) nbig = group->count(biggroup);
+  if (bigexist) mbig = group->count(biggroup);
-  double nsrd = group->count(igroup);
+  bigint nsrd = group->count(igroup);
 
   // mass_big = total mass of all big particles
 
@@ -2293,7 +2293,7 @@ void FixSRD::parameterize()
   else
     ncell = volsrd / (binsize3x*binsize3y);
 
-  srd_per_cell = nsrd / ncell;
+  srd_per_cell = (double) nsrd / ncell;
 
   // kinematic viscosity of SRD fluid
   // output in cm^2/sec units, converted by xxt2kmu
@@ -2317,7 +2317,7 @@ void FixSRD::parameterize()
   if (me == 0) {
     if (screen) {
       fprintf(screen,"SRD info:\n");
-      fprintf(screen,"  SRD/big particles = %g %g\n",nsrd,nbig);
+      fprintf(screen,"  SRD/big particles = %lu %lu\n",nsrd,mbig);
       fprintf(screen,"  big particle diameter max/min = %g %g\n",
 	      maxbigdiam,minbigdiam);
       fprintf(screen,"  SRD temperature & lamda = %g %g\n",
@@ -2332,7 +2332,7 @@ void FixSRD::parameterize()
     }
     if (logfile) {
       fprintf(logfile,"SRD info:\n");
-      fprintf(logfile,"  SRD/big particles = %g %g\n",nsrd,nbig);
+      fprintf(logfile,"  SRD/big particles = %lu %lu\n",nsrd,mbig);
       fprintf(logfile,"  big particle diameter max/min = %g %g\n",
 	      maxbigdiam,minbigdiam);
       fprintf(logfile,"  SRD temperature & lamda = %g %g\n",

src/USER-IMD/fix_imd.cpp

@@ -230,7 +230,7 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
 
   imd_port = atoi(arg[3]); 
   if (imd_port < 1024)
-    error->all("Illegal fix imd parameter. port < 1024.");
+    error->all("Illegal fix imd parameter: port < 1024");
 
   /* default values for optional flags */
   unwrap_flag = 0;
@@ -259,7 +259,7 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
     } else if (0 == strcmp(arg[argsdone], "trate")) {
       imd_trate = atoi(arg[argsdone+1]);
     } else {
-      error->all("Unknown fix imd parameter.");
+      error->all("Unknown fix imd parameter");
     }
     ++argsdone; ++argsdone;
   }
@@ -268,12 +268,11 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
   if (imd_trate < 1)
     error->all("Illegal fix imd parameter. trate < 1.");
 
-  if (igroup == group->find("all")) {
+  bigint n;
-    num_coords = static_cast<int> (atom->natoms);
+  if (igroup == group->find("all"))  n = atom->natoms;
-  } else {
+  else n = group->count(igroup);
-    num_coords = static_cast<int> (group->count(igroup));
+  if (n > MAXINT32) error->all("Too many atoms for fix imd");
-    if (num_coords <= 0) error->all("Invalid number of group atoms for 'fix imd'");
+  num_coords = static_cast<int> (n);
-  }
 
   MPI_Comm_rank(world,&me);
 

src/compute_reduce.cpp

@@ -14,6 +14,7 @@
 #include "string.h"
 #include "stdlib.h"
 #include "compute_reduce.h"
+#include "lmptype.h"
 #include "atom.h"
 #include "update.h"
 #include "domain.h"
@@ -589,7 +590,7 @@ double ComputeReduce::compute_one(int m, int flag)
 
 /* ---------------------------------------------------------------------- */
 
-double ComputeReduce::count(int m)
+bigint ComputeReduce::count(int m)
 {
   int vidx = value2index[m];
   int aidx = argindex[m];
@@ -601,9 +602,9 @@ double ComputeReduce::count(int m)
     if (flavor[m] == PERATOM) {
       return group->count(igroup);
     } else if (flavor[m] == LOCAL) {
-      double ncount = compute->size_local_rows;
+      bigint ncount = compute->size_local_rows;
-      double ncountall;
+      bigint ncountall;
-      MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
+      MPI_Allreduce(&ncount,&ncountall,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
       return ncountall;
     }
   } else if (which[m] == FIX) {
@@ -611,15 +612,16 @@ double ComputeReduce::count(int m)
     if (flavor[m] == PERATOM) {
       return group->count(igroup);
     } else if (flavor[m] == LOCAL) {
-      double ncount = fix->size_local_rows;
+      bigint ncount = fix->size_local_rows;
-      double ncountall;
+      bigint ncountall;
-      MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
+      MPI_Allreduce(&ncount,&ncountall,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
       return ncountall;
     }
   } else if (which[m] == VARIABLE)
     return group->count(igroup);
 
-  return 0.0;
+  bigint dummy = 0;
+  return dummy;
 }
 
 /* ----------------------------------------------------------------------

src/compute_reduce.h

@@ -21,6 +21,7 @@ ComputeStyle(reduce,ComputeReduce)
 #define LMP_COMPUTE_REDUCE_H
 
 #include "compute.h"
+#include "lmptype.h"
 
 namespace LAMMPS_NS {
 
@@ -53,7 +54,7 @@ class ComputeReduce : public Compute {
   Pair pairme,pairall;
 
   virtual double compute_one(int, int);
-  virtual double count(int);
+  virtual bigint count(int);
   void combine(double &, double, int);
 };
 

src/compute_reduce_region.cpp

@@ -220,7 +220,7 @@ double ComputeReduceRegion::compute_one(int m, int flag)
 
 /* ---------------------------------------------------------------------- */
 
-double ComputeReduceRegion::count(int m)
+bigint ComputeReduceRegion::count(int m)
 {
   int n = value2index[m];
   int j = argindex[m];
@@ -235,8 +235,8 @@ double ComputeReduceRegion::count(int m)
     if (flavor[m] == PERATOM) {
       return group->count(igroup,iregion);
     } else if (flavor[m] == LOCAL) {
-      double ncount = compute->size_local_rows;
+      bigint ncount = compute->size_local_rows;
-      double ncountall;
+      bigint ncountall;
       MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
       return ncountall;
     }
@@ -245,13 +245,14 @@ double ComputeReduceRegion::count(int m)
     if (flavor[m] == PERATOM) {
       return group->count(igroup,iregion);
     } else if (flavor[m] == LOCAL) {
-      double ncount = fix->size_local_rows;
+      bigint ncount = fix->size_local_rows;
-      double ncountall;
+      bigint ncountall;
       MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
       return ncountall;
     }
   } else if (which[m] == VARIABLE)
     return group->count(igroup,iregion);
 
-  return 0.0;
+  bigint dummy = 0;
+  return dummy;
 }

src/compute_reduce_region.h

@@ -21,6 +21,7 @@ ComputeStyle(reduce/region,ComputeReduceRegion)
 #define LMP_COMPUTE_REDUCE_REGION_H
 
 #include "compute_reduce.h"
+#include "lmptype.h"
 
 namespace LAMMPS_NS {
 
@@ -31,7 +32,7 @@ class ComputeReduceRegion : public ComputeReduce {
 
  private:
   double compute_one(int, int);
-  double count(int);
+  bigint count(int);
 };
 
 }

src/dump.cpp

@@ -173,7 +173,7 @@ void Dump::init()
     if (nprocs > 1 && irregular == NULL)
       irregular = new Irregular(lmp);
 
-    double size = group->count(igroup);
+    bigint size = group->count(igroup);
     if (size > MAXINT32) error->all("Too many atoms to dump sort");
 
     // set reorderflag = 1 if can simply reorder local atoms rather than sort

src/dump_dcd.cpp

@@ -22,6 +22,7 @@
 #include "time.h"
 #include "string.h"
 #include "dump_dcd.h"
+#include "lmptype.h"
 #include "domain.h"
 #include "atom.h"
 #include "update.h"
@@ -67,9 +68,11 @@ DumpDCD::DumpDCD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
     
   // allocate global array for atom coords
 
-  if (igroup == 0) natoms = static_cast<int> (atom->natoms);
+  bigint n;
-  else natoms = static_cast<int> (group->count(igroup));
+  if (igroup == 0) n = static_cast<int> (atom->natoms);
-  if (natoms <= 0) error->all("Invalid natoms for dump dcd");
+  else n = static_cast<int> (group->count(igroup));
+  if (n > MAXINT32) error->all("Too many atoms for dump dcd");
+  natoms = n;
 
   coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
   xf = &coords[0*natoms];

src/fix_heat.cpp

@@ -94,7 +94,7 @@ void FixHeat::init()
 
   // cannot have 0 atoms in group
 
-  if (group->count(igroup) == 0.0) error->all("Fix heat group has no atoms");
+  if (group->count(igroup) == 0) error->all("Fix heat group has no atoms");
   masstotal = group->mass(igroup);
 }
 

src/fix_momentum.cpp

@@ -60,7 +60,7 @@ FixMomentum::FixMomentum(LAMMPS *lmp, int narg, char **arg) :
 
   // cannot have 0 atoms in group
 
-  if (group->count(igroup) == 0.0)
+  if (group->count(igroup) == 0)
     error->all("Fix momentum group has no atoms");
 }
 

src/fix_recenter.cpp

@@ -91,7 +91,7 @@ FixRecenter::FixRecenter(LAMMPS *lmp, int narg, char **arg) :
 
   // cannot have 0 atoms in group
 
-  if (group->count(igroup) == 0.0)
+  if (group->count(igroup) == 0)
     error->all("Fix recenter group has no atoms");
 }
 

src/group.cpp

@@ -17,6 +17,7 @@
 #include "string.h"
 #include "stdlib.h"
 #include "group.h"
+#include "lmptype.h"
 #include "domain.h"
 #include "atom.h"
 #include "force.h"
@@ -481,10 +482,9 @@ void Group::read_restart(FILE *fp)
 
 /* ----------------------------------------------------------------------
    count atoms in group
-   compute in double precision in case system is huge
 ------------------------------------------------------------------------- */
 
-double Group::count(int igroup)
+bigint Group::count(int igroup)
 {
   int groupbit = bitmask[igroup];
 
@@ -495,18 +495,17 @@ double Group::count(int igroup)
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) n++;
 
-  double nsingle = n;
+  bigint nsingle = n;
-  double nall;
+  bigint nall;
-  MPI_Allreduce(&nsingle,&nall,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&nsingle,&nall,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
   return nall;
 }
 
 /* ----------------------------------------------------------------------
    count atoms in group and region
-   compute in double precision in case system is huge
 ------------------------------------------------------------------------- */
 
-double Group::count(int igroup, int iregion)
+bigint Group::count(int igroup, int iregion)
 {
   int groupbit = bitmask[igroup];
   Region *region = domain->regions[iregion];
@@ -519,9 +518,9 @@ double Group::count(int igroup, int iregion)
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) n++;
 
-  double nsingle = n;
+  bigint nsingle = n;
-  double nall;
+  bigint nall;
-  MPI_Allreduce(&nsingle,&nall,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&nsingle,&nall,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
   return nall;
 }
 

src/group.h

@@ -16,6 +16,7 @@
 
 #include "stdio.h"
 #include "pointers.h"
+#include "lmptype.h"
 
 namespace LAMMPS_NS {
 
@@ -34,8 +35,8 @@ class Group : protected Pointers {
   void write_restart(FILE *);
   void read_restart(FILE *);
 
-  double count(int);                       // count atoms in group
+  bigint count(int);                       // count atoms in group
-  double count(int,int);                   // count atoms in group & region
+  bigint count(int,int);                   // count atoms in group & region
   double mass(int);                        // total mass of atoms in group
   double mass(int,int);
   double charge(int);                      // total charge of atoms in group

src/velocity.cpp

@@ -536,7 +536,7 @@ void Velocity::zero_momentum()
 {
   // cannot have 0 atoms in group
 
-  if (group->count(igroup) == 0.0)
+  if (group->count(igroup) == 0)
     error->all("Cannot zero momentum of 0 atoms");
 
   // compute velocity of center-of-mass of group
@@ -569,7 +569,7 @@ void Velocity::zero_rotation()
 
   // cannot have 0 atoms in group
 
-  if (group->count(igroup) == 0.0)
+  if (group->count(igroup) == 0)
     error->all("Cannot zero momentum of 0 atoms");
 
   // compute omega (angular velocity) of group around center-of-mass