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

update to current master

Browse Source
This commit is contained in:
Steve Plimpton
2020-04-30 11:57:17 -06:00
parent 986e5b746e 5c2f0ecc65
commit ecd3652f61
6448 changed files with 2492395 additions and 318578 deletions
Download Patch File Download Diff File Expand all files Collapse all files

12
src/replicate.cpp
View File

@ -197,6 +197,12 @@ void Replicate::command(int narg, char **arg)
atom->dihedral_per_atom = old->dihedral_per_atom;
atom->improper_per_atom = old->improper_per_atom;
atom->extra_bond_per_atom = old->extra_bond_per_atom;
atom->extra_angle_per_atom = old->extra_angle_per_atom;
atom->extra_dihedral_per_atom = old->extra_dihedral_per_atom;
atom->extra_improper_per_atom = old->extra_improper_per_atom;
atom->maxspecial = old->maxspecial;
// store old simulation box
int triclinic = domain->triclinic;
@ -224,6 +230,12 @@ void Replicate::command(int narg, char **arg)
else n = static_cast<int> (LB_FACTOR * atom->natoms / nprocs);
atom->allocate_type_arrays();
// allocate atom arrays to size N, rounded up by AtomVec->DELTA
bigint nbig = n;
nbig = atom->avec->roundup(nbig);
n = static_cast<int> (nbig);
atom->avec->grow(n);
n = atom->nmax;