ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5498 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-01-06 23:23:37 +00:00
parent 3cd5ef56fc
commit 01db59bea3
23 changed files with 83 additions and 54 deletions
Download Patch File Download Diff File Expand all files Collapse all files

12
src/read_data.cpp
View File

@ -435,7 +435,7 @@ void ReadData::atoms()
// check that all atoms were assigned correctly
bigint tmp = atom->nlocal;
MPI_Allreduce(&tmp,&natoms,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&tmp,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (me == 0) {
if (screen) fprintf(screen," %lu atoms\n",natoms);
@ -568,7 +568,7 @@ void ReadData::bonds()
bigint sum;
bigint n = 0;
for (i = 0; i < nlocal; i++) n += atom->num_bond[i];
MPI_Allreduce(&n,&sum,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
int factor = 1;
if (!force->newton_bond) factor = 2;
@ -613,7 +613,7 @@ void ReadData::angles()
bigint sum;
bigint n = 0;
for (i = 0; i < nlocal; i++) n += atom->num_angle[i];
MPI_Allreduce(&n,&sum,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
int factor = 1;
if (!force->newton_bond) factor = 3;
@ -658,7 +658,7 @@ void ReadData::dihedrals()
bigint sum;
bigint n = 0;
for (i = 0; i < nlocal; i++) n += atom->num_dihedral[i];
MPI_Allreduce(&n,&sum,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
int factor = 1;
if (!force->newton_bond) factor = 4;
@ -704,7 +704,7 @@ void ReadData::impropers()
bigint sum;
bigint n = 0;
for (i = 0; i < nlocal; i++) n += atom->num_improper[i];
MPI_Allreduce(&n,&sum,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
int factor = 1;
if (!force->newton_bond) factor = 4;
@ -976,7 +976,7 @@ void ReadData::scan(int &bond_per_atom, int &angle_per_atom,
int i,tmp1,tmp2,atom1,atom2,atom3,atom4;
char *eof;
if (atom->natoms > MAXINT32)
if (atom->natoms > MAXSMALLINT)
error->all("Molecular data file has too many atoms");
int natoms = static_cast<int> (atom->natoms);