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Merge pull request #1352 from mkanski/reax_var_atoms 

A partial fix for ReaxFF failure when the number of atoms increases during a simulation
This commit is contained in:
Axel Kohlmeyer 2019-03-07 15:44:15 -05:00 committed by GitHub
parent 2077df5465 bfa950a7e9
commit 4e2ebf7feb
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GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 9 additions and 5 deletions
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13
src/USER-REAXC/fix_reaxc.cpp
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@ -41,17 +41,15 @@ FixReaxC::FixReaxC(LAMMPS *lmp,int narg, char **arg) :
{
// perform initial allocation of atom-based arrays
// register with atom class
oldnmax = 0;
num_bonds = NULL;
num_hbonds = NULL;
grow_arrays(atom->nmax);
atom->add_callback(0);
// initialize arrays to MIN so atom migration is OK the 1st time
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
num_bonds[i] = num_hbonds[i] = MIN_REAX_BONDS;
// it is done in grow_arrays() now
// set comm sizes needed by this fix
@ -99,6 +97,11 @@ void FixReaxC::grow_arrays(int nmax)
{
memory->grow(num_bonds,nmax,"reaxc:num_bonds");
memory->grow(num_hbonds,nmax,"reaxc:num_hbonds");
for (int i = oldnmax; i < nmax; i++) {
num_hbonds[i] = MIN_REAX_HBONDS;
num_bonds[i] = MIN_REAX_BONDS;
}
oldnmax = nmax;
}
/* ----------------------------------------------------------------------

1
src/USER-REAXC/fix_reaxc.h
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@ -56,6 +56,7 @@ class FixReaxC : public Fix {
int maxhbonds; // max # of Hbonds for any atom
int *num_bonds; // # of bonds for each atom
int *num_hbonds; // # of Hbonds for each atom
int oldnmax; // arrays' size before growing
};
}