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when recomputing special bonds, make certain we do not shrink atom->maxspecial and add force->special_extra only once

This commit is contained in:
Axel Kohlmeyer 2017-08-10 06:47:26 -04:00
parent 4e97b57508
commit ce62c41252
1 changed files with 11 additions and 2 deletions
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13
src/special.cpp
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@ -561,7 +561,13 @@ void Special::combine()
for (j = 0; j < nspecial[i][2]; j++) atom->map_one(onefour[i][j],-1);
}
// compute global maxspecial, must be at least 1
// if atom->maxspecial has been updated before, make certain
// we do not reset it to a smaller value. Since atom->maxspecial
// is initialized to 1, this ensures that it is larger than zero.
maxspecial = MAX(atom->maxspecial,maxspecial);
// compute global maxspecial
// add in extra factor from special_bonds command
// allocate correct special array with same nmax, new maxspecial
// previously allocated one must be destroyed
@ -569,7 +575,10 @@ void Special::combine()
MPI_Allreduce(&maxspecial,&atom->maxspecial,1,MPI_INT,MPI_MAX,world);
atom->maxspecial += force->special_extra;
atom->maxspecial = MAX(atom->maxspecial,1);
// add force->special_extra only once
force->special_extra = 0;
if (me == 0) {
if (screen)