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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2330 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-05 22:26:08 +00:00
parent e1f72f6d3a
commit 0cc1d090f4
90 changed files with 1129 additions and 779 deletions
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15
src/special.cpp
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@ -619,11 +619,13 @@ void Special::combine()
}
// compute global maxspecial, must be at least 1
// add in extra factor from special_bonds command
// allocate correct special array with same nmax, new maxspecial
// previously allocated one must be destroyed
// must force AtomVec class to update its ptr to special
// must make AtomVec class update its ptr to special
MPI_Allreduce(&maxspecial,&atom->maxspecial,1,MPI_INT,MPI_MAX,world);
atom->maxspecial += force->special_extra;
atom->maxspecial = MAX(atom->maxspecial,1);
if (me == 0) {
@ -694,7 +696,7 @@ void Special::combine()
/* ----------------------------------------------------------------------
trim list of 1-4 neighbors by checking defined dihedrals
delete a 1-4 neigh if those atoms are not end points of a defined dihedral
delete a 1-4 neigh if they are not end atoms of a defined dihedral
------------------------------------------------------------------------- */
void Special::dihedral_trim()
@ -827,15 +829,6 @@ void Special::dihedral_trim()
} else for (i = 0; i < nlocal; i++) nspecial[i][2] = nspecial[i][1];
// reset atom->maxspecial
int maxspecial = 0;
for (i = 0; i < nlocal; i++)
maxspecial = MAX(maxspecial,nspecial[i][2]);
MPI_Allreduce(&maxspecial,&atom->maxspecial,1,MPI_INT,MPI_MAX,world);
atom->maxspecial = MAX(atom->maxspecial,1);
// stats on new 1-4 neighbor counts
onefourcount = 0.0;