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

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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
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24
src/delete_bonds.cpp
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@ -341,7 +341,7 @@ void DeleteBonds::command(int narg, char **arg)
if (atom->avec->bonds_allow) {
bigint nbonds = 0;
for (i = 0; i < nlocal; i++) nbonds += atom->num_bond[i];
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_UNSIGNED_LONG_LONG,
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,
MPI_SUM,world);
if (force->newton_bond == 0) atom->nbonds /= 2;
}
@ -349,7 +349,7 @@ void DeleteBonds::command(int narg, char **arg)
if (atom->avec->angles_allow) {
bigint nangles = 0;
for (i = 0; i < nlocal; i++) nangles += atom->num_angle[i];
MPI_Allreduce(&nangles,&atom->nangles,1,MPI_UNSIGNED_LONG_LONG,
MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,
MPI_SUM,world);
if (force->newton_bond == 0) atom->nangles /= 3;
}
@ -358,7 +358,7 @@ void DeleteBonds::command(int narg, char **arg)
bigint ndihedrals = 0;
for (i = 0; i < nlocal; i++) ndihedrals += atom->num_dihedral[i];
MPI_Allreduce(&ndihedrals,&atom->ndihedrals,
1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
1,MPI_LMP_BIGINT,MPI_SUM,world);
if (force->newton_bond == 0) atom->ndihedrals /= 4;
}
@ -366,7 +366,7 @@ void DeleteBonds::command(int narg, char **arg)
bigint nimpropers = 0;
for (i = 0; i < nlocal; i++) nimpropers += atom->num_improper[i];
MPI_Allreduce(&nimpropers,&atom->nimpropers,
1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
1,MPI_LMP_BIGINT,MPI_SUM,world);
if (force->newton_bond == 0) atom->nimpropers /= 4;
}
@ -386,9 +386,9 @@ void DeleteBonds::command(int narg, char **arg)
for (m = 0; m < atom->num_bond[i]; m++)
if (atom->bond_type[i][m] > 0) bond_on++;
else bond_off++;
MPI_Allreduce(&bond_on,&tmp,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&bond_on,&tmp,1,MPI_LMP_BIGINT,MPI_SUM,world);
bond_on = tmp;
MPI_Allreduce(&bond_off,&tmp,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&bond_off,&tmp,1,MPI_LMP_BIGINT,MPI_SUM,world);
bond_off = tmp;
if (force->newton_bond == 0) {
bond_on /= 2;
@ -402,9 +402,9 @@ void DeleteBonds::command(int narg, char **arg)
for (m = 0; m < atom->num_angle[i]; m++)
if (atom->angle_type[i][m] > 0) angle_on++;
else angle_off++;
MPI_Allreduce(&angle_on,&tmp,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&angle_on,&tmp,1,MPI_LMP_BIGINT,MPI_SUM,world);
angle_on = tmp;
MPI_Allreduce(&angle_off,&tmp,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&angle_off,&tmp,1,MPI_LMP_BIGINT,MPI_SUM,world);
angle_off = tmp;
if (force->newton_bond == 0) {
angle_on /= 3;
@ -418,9 +418,9 @@ void DeleteBonds::command(int narg, char **arg)
for (m = 0; m < atom->num_dihedral[i]; m++)
if (atom->dihedral_type[i][m] > 0) dihedral_on++;
else dihedral_off++;
MPI_Allreduce(&dihedral_on,&tmp,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&dihedral_on,&tmp,1,MPI_LMP_BIGINT,MPI_SUM,world);
dihedral_on = tmp;
MPI_Allreduce(&dihedral_off,&tmp,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&dihedral_off,&tmp,1,MPI_LMP_BIGINT,MPI_SUM,world);
dihedral_off = tmp;
if (force->newton_bond == 0) {
dihedral_on /= 4;
@ -434,9 +434,9 @@ void DeleteBonds::command(int narg, char **arg)
for (m = 0; m < atom->num_improper[i]; m++)
if (atom->improper_type[i][m] > 0) improper_on++;
else improper_off++;
MPI_Allreduce(&improper_on,&tmp,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&improper_on,&tmp,1,MPI_LMP_BIGINT,MPI_SUM,world);
improper_on = tmp;
MPI_Allreduce(&improper_off,&tmp,1,MPI_UNSIGNED_LONG_LONG,MPI_SUM,world);
MPI_Allreduce(&improper_off,&tmp,1,MPI_LMP_BIGINT,MPI_SUM,world);
improper_off = tmp;
if (force->newton_bond == 0) {
improper_on /= 4;