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limit the maximum number of iterations so the LAMMPS simulation will not stall

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This commit is contained in:
Axel Kohlmeyer
2023-10-27 19:10:55 -04:00
parent 588be47b18
commit d35c271677
2 changed files with 15 additions and 4 deletions
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9
src/compute_cluster_atom.cpp
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@ -29,6 +29,7 @@
using namespace LAMMPS_NS;
static constexpr int MAXLOOP = 100;
/* ---------------------------------------------------------------------- */
ComputeClusterAtom::ComputeClusterAtom(LAMMPS *lmp, int narg, char **arg) :
@ -136,9 +137,11 @@ void ComputeClusterAtom::compute_peratom()
int change, done, anychange;
while (true) {
int counter = 0;
// stop after MAXLOOP iterations
while (counter < MAXLOOP) {
comm->forward_comm(this);
++counter;
change = 0;
while (true) {
done = 1;
@ -177,6 +180,8 @@ void ComputeClusterAtom::compute_peratom()
MPI_Allreduce(&change, &anychange, 1, MPI_INT, MPI_MAX, world);
if (!anychange) break;
}
if ((comm->me == 0) && (counter >= MAXLOOP))
error->warning(FLERR, "Compute cluster/atom did not converge after {} iterations", MAXLOOP);
}
/* ---------------------------------------------------------------------- */

10
src/compute_fragment_atom.cpp
View File

@ -31,7 +31,8 @@
using namespace LAMMPS_NS;
#define BIG 1.0e20
static constexpr double BIG = 1.0e20;
static constexpr int MAXLOOP = 100;
/* ---------------------------------------------------------------------- */
@ -145,8 +146,11 @@ void ComputeFragmentAtom::compute_peratom()
commflag = 1;
while (true) {
int counter = 0;
// stop after MAXLOOP iterations
while (counter < MAXLOOP) {
comm->forward_comm(this);
++counter;
done = 1;
// set markflag = 0 for all owned atoms, for new iteration
@ -223,6 +227,8 @@ void ComputeFragmentAtom::compute_peratom()
MPI_Allreduce(&done,&alldone,1,MPI_INT,MPI_MIN,world);
if (alldone) break;
}
if ((comm->me == 0) && (counter >= MAXLOOP))
error->warning(FLERR, "Compute fragment/atom did not converge after {} iterations", MAXLOOP);
}
/* ---------------------------------------------------------------------- */