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

bond/react, create_atoms: image flag fix

Browse Source
This commit is contained in:
jrgissing
2020-11-11 21:47:04 -05:00
parent b5c2dac6e6
commit 9d4ed1a201
1 changed files with 2 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
src/USER-REACTION/fix_bond_react.cpp
View File

@ -3204,11 +3204,12 @@ void FixBondReact::insert_atoms(tagint **my_mega_glove, int iupdate)
{
// inserting atoms based off fix_deposit->pre_exchange
int flag;
imageint imageflag;
double coord[3],lamda[3],rotmat[3][3],vnew[3];
double *newcoord;
double **v = atom->v;
double t;
imageint imageflag = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;;
// clear ghost count and any ghost bonus data internal to AtomVec
// same logic as beginning of Comm::exchange()
@ -3314,8 +3315,6 @@ void FixBondReact::insert_atoms(tagint **my_mega_glove, int iupdate)
if (fitroot == me) {
MathExtra::matvec(rotmat,twomol->x[m],coord);
for (int i = 0; i < 3; i++) coord[i] += superposer.T[i];
imageflag = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
domain->remap(coord,imageflag);
}
MPI_Bcast(coord,3,MPI_DOUBLE,fitroot,world);