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avoid tuncation error through integer division and promote to use "bigint" instead of "int" to avoid overflows for large systems

This commit is contained in:
Axel Kohlmeyer 2018-11-17 06:40:33 -05:00
parent 1597e78d5a
commit c49c35e41d
1 changed files with 13 additions and 11 deletions
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24
src/REPLICA/fix_hyper_local.cpp
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@ -44,9 +44,9 @@ enum{IGNORE,WARN,ERROR};
/* ---------------------------------------------------------------------- */
FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
FixHyper(lmp, narg, arg), old2now(NULL), xold(NULL), tagold(NULL),
bonds(NULL), numbond(NULL), maxstrain(NULL), maxstrain_region(NULL),
maxstrain_bondindex(NULL), biasflag(NULL), boost(NULL),
FixHyper(lmp, narg, arg), old2now(NULL), xold(NULL), tagold(NULL),
bonds(NULL), numbond(NULL), maxstrain(NULL), maxstrain_region(NULL),
maxstrain_bondindex(NULL), biasflag(NULL), boost(NULL),
histo(NULL), allhisto(NULL)
{
// error checks
@ -1274,16 +1274,18 @@ double FixHyperLocal::compute_vector(int i)
if (i == 3) return 1.0*allbonds/atom->natoms;
if (i == 4) {
int nlocal = atom->nlocal;
int nbonds = 0; // BIGINT?
const int nlocal = atom->nlocal;
bigint nbonds = 0;
for (int j = 0; j < nlocal; j++)
nbonds += numbond[j];
int allbonds;
MPI_Allreduce(&nbonds,&allbonds,1,MPI_INT,MPI_SUM,world);
int allneigh; // BIGINT?
MPI_Allreduce(&list->ipage->ndatum,&allneigh,1,MPI_INT,MPI_SUM,world);
double neighsperatom = allneigh/atom->natoms;
double bondsperatom = 0.5*allbonds/atom->natoms;
bigint allbonds;
MPI_Allreduce(&nbonds,&allbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
bigint allneigh,thisneigh;
thisneigh = list->ipage->ndatum;
MPI_Allreduce(&thisneigh,&allneigh,1,MPI_LMP_BIGINT,MPI_SUM,world);
const double natoms = atom->natoms;
const double neighsperatom = static_cast<double>(allneigh)/natoms;
const double bondsperatom = 0.5*static_cast<double>(allbonds)/natoms;
return neighsperatom * bondsperatom;
}