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simplify xmol comm

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This commit is contained in:
Jacob Gissinger
2024-05-10 00:15:21 -04:00
parent 05438d2357
commit 46b4c09083
1 changed files with 3 additions and 17 deletions
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20
src/create_atoms.cpp
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@ -731,13 +731,11 @@ void CreateAtoms::add_random()
double xlo, ylo, zlo, xhi, yhi, zhi;
double delx, dely, delz, distsq, odistsq;
double lamda[3], *coord;
double *boxlo, *boxhi, *xmolbuf;
double *boxlo, *boxhi;
if (overlapflag) {
double odist = overlap;
odistsq = odist * odist;
if (mode == MOLECULE)
memory->create(xmolbuf, onemol->natoms*3, "create_atoms:xmolbuf");
}
// random number generator, same for all procs
@ -836,19 +834,8 @@ void CreateAtoms::add_random()
}
}
} else {
int incr;
if (comm->me == 0) {
get_xmol(xone);
incr = 0;
for (int i = 0; i < onemol->natoms; i++)
for (int j = 0; j < 3; j++)
xmolbuf[incr++] = xmol[i][j];
}
MPI_Bcast(xmolbuf, onemol->natoms*3, MPI_DOUBLE, 0, world);
incr = 0;
for (int i = 0; i < onemol->natoms; i++)
for (int j = 0; j < 3; j++)
xmol[i][j] = xmolbuf[incr++];
if (comm->me == 0) get_xmol(xone);
MPI_Bcast(&xmol[0][0], onemol->natoms*3, MPI_DOUBLE, 0, world);
for (int i = 0; i < nlocal; i++) {
for (int j = 0; j < onemol->natoms; j++) {
@ -908,7 +895,6 @@ void CreateAtoms::add_random()
// clean-up
delete random;
if (overlapflag && mode == MOLECULE) memory->destroy(xmolbuf);
}
/* ----------------------------------------------------------------------