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Synchronisation fix

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This commit is contained in:
Eugen Rožić
2022-04-25 17:03:07 +02:00
parent 374a172246
commit 2624043ab6
1 changed files with 24 additions and 17 deletions
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41
src/create_atoms.cpp
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@ -732,7 +732,7 @@ void CreateAtoms::add_random()
int tries;
for (int i = 0; i < nrandom; i++) {
tries = 0;
while (1) {
while (true) {
tries++;
if (tries > maxtries)
error->all(FLERR, "Exceeded max number of tries in create_atoms");
@ -751,21 +751,6 @@ void CreateAtoms::add_random()
if (mode == MOLECULE)
gen_mol_coords(xone, quatone);
if (overlapflag) {
int reject = 0;
for (int i = 0; i < nlocal; i++){
delx = xone[0] - x[i][0];
dely = xone[1] - x[i][1];
delz = xone[2] - x[i][2];
distsq = delx*delx + dely*dely + delz*delz;
if (distsq < ocutsq){
reject = 1;
break;
}
}
if (reject) continue;
}
if (triclinic) {
domain->x2lamda(xone,lamda);
coord = lamda;
@ -773,8 +758,30 @@ void CreateAtoms::add_random()
coord[1] < boxlo[1] || coord[1] >= boxhi[1] ||
coord[2] < boxlo[2] || coord[2] >= boxhi[2])
continue;
} else
} else {
coord = xone;
}
if (overlapflag) {
int reject_local = 0;
//TODO this could be done only on the proc where coords are
// (using local + ghost atoms), BUT it is possible that
// ocutsq > skin^2 (although highly unlikely... warning?)
// This is only relevant for highly inhomogeous systems... ?
for (int i = 0; i < nlocal; i++) {
delx = xone[0] - x[i][0];
dely = xone[1] - x[i][1];
delz = xone[2] - x[i][2];
distsq = delx*delx + dely*dely + delz*delz;
if (distsq < ocutsq) {
reject_local = 1;
break;
}
}
int reject = 0;
MPI_Allreduce(&reject_local, &reject, 1, MPI_INT, MPI_MAX, world);
if (reject) continue;
}
break; //if survived to here means it succeeded
}