git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11298 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-22 17:52:06 +00:00
parent 73d178691d
commit 286ff0a092
1 changed files with 7 additions and 5 deletions

View File

@ -213,14 +213,15 @@ void ComputeAtomMolecule::init()
void ComputeAtomMolecule::compute_vector()
{
int i,j,n,imol;
int i,j,n;
tagint imol;
invoked_vector = update->ntimestep;
for (n = 0; n < nmolecules; n++) vone[n] = 0.0;
compute_one(0);
int *molecule = atom->molecule;
tagint *molecule = atom->molecule;
int *mask = atom->mask;
int nlocal = atom->nlocal;
j = 0;
@ -243,11 +244,12 @@ void ComputeAtomMolecule::compute_vector()
void ComputeAtomMolecule::compute_array()
{
int i,j,m,n,imol;
int i,j,m,n;
tagint imol;
invoked_array = update->ntimestep;
int *molecule = atom->molecule;
tagint *molecule = atom->molecule;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -339,7 +341,7 @@ void ComputeAtomMolecule::compute_one(int m)
double ComputeAtomMolecule::memory_usage()
{
double bytes = 2*nmolecules*nvalues * sizeof(double);
double bytes = (bigint) nmolecules * 2*nvalues * sizeof(double);
if (molmap) bytes += (idhi-idlo+1) * sizeof(int);
bytes += maxatom * sizeof(double);
return bytes;