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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11293 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-22 17:44:32 +00:00
parent 25613401a4
commit 127eb167c1
60 changed files with 421 additions and 375 deletions
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20
src/compute.cpp
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@ -29,7 +29,7 @@
using namespace LAMMPS_NS;
#define DELTA 4
#define BIG 2000000000
#define BIG MAXTAGINT
/* ---------------------------------------------------------------------- */
@ -215,7 +215,7 @@ void Compute::clearstep()
return idlo and idhi
------------------------------------------------------------------------- */
int Compute::molecules_in_group(int &idlo, int &idhi)
int Compute::molecules_in_group(tagint &idlo, tagint &idhi)
{
int i;
@ -225,12 +225,12 @@ int Compute::molecules_in_group(int &idlo, int &idhi)
// find lo/hi molecule ID for any atom in group
// warn if atom in group has ID = 0
int *molecule = atom->molecule;
tagint *molecule = atom->molecule;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int lo = BIG;
int hi = -BIG;
tagint lo = BIG;
tagint hi = -BIG;
int flag = 0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -245,14 +245,18 @@ int Compute::molecules_in_group(int &idlo, int &idhi)
error->warning(FLERR,"Atom with molecule ID = 0 included in "
"compute molecule group");
MPI_Allreduce(&lo,&idlo,1,MPI_INT,MPI_MIN,world);
MPI_Allreduce(&hi,&idhi,1,MPI_INT,MPI_MAX,world);
MPI_Allreduce(&lo,&idlo,1,MPI_LMP_TAGINT,MPI_MIN,world);
MPI_Allreduce(&hi,&idhi,1,MPI_LMP_TAGINT,MPI_MAX,world);
if (idlo == BIG) return 0;
// molmap = vector of length nlen
// set to 1 for IDs that appear in group across all procs, else 0
int nlen = idhi-idlo+1;
tagint nlen_tag = idhi-idlo+1;
if (nlen_tag > MAXSMALLINT)
error->all(FLERR,"Too many molecules for compute");
int nlen = (int) nlen_tag;
memory->create(molmap,nlen,"compute:molmap");
for (i = 0; i < nlen; i++) molmap[i] = 0;