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correctly determine when to create "rootworld" communicator

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This commit is contained in:
Axel Kohlmeyer
2024-01-20 10:52:20 -05:00
parent 5f04990bc2
commit 92d5772dfa
1 changed files with 18 additions and 13 deletions
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31
src/REPLICA/fix_neb.cpp
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@ -139,7 +139,15 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
uworld = universe->uworld;
if ((neb_mode == IDEAL) || (neb_mode == EQUAL)) {
// set comm mode for inter-replica exchange of coords
// may change from SINGLE_PROC_MAP to SINGLE_PROC_DIRECT only in Fix::init()
if (nreplica == nprocs_universe)
cmode = SINGLE_PROC_MAP;
else
cmode = MULTI_PROC;
if (cmode == MULTI_PROC) {
int *iroots = new int[nreplica];
MPI_Group uworldgroup, rootgroup;
@ -150,7 +158,7 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
if (rootgroup != MPI_GROUP_NULL) MPI_Group_free(&rootgroup);
if (uworldgroup != MPI_GROUP_NULL) MPI_Group_free(&uworldgroup);
delete[] iroots;
}
} else rootworld = MPI_COMM_NULL;
// create a new compute pe style
// id = fix-ID + pe, compute group = all
@ -193,8 +201,10 @@ FixNEB::~FixNEB()
memory->destroy(counts);
memory->destroy(displacements);
if ((neb_mode == IDEAL) || (neb_mode == EQUAL)) {
if (cmode == MULTI_PROC)
if (rootworld != MPI_COMM_NULL) MPI_Comm_free(&rootworld);
if ((neb_mode == IDEAL) || (neb_mode == EQUAL)) {
memory->destroy(nlenall);
}
if (neb_mode == EQUAL) memory->destroy(vengall);
@ -227,14 +237,10 @@ void FixNEB::init()
if (count > MAXSMALLINT) error->all(FLERR, "Too many active NEB atoms");
nebatoms = count;
// comm mode for inter-replica exchange of coords
// change comm mode for inter-replica exchange of coords to direct if possible
if (nreplica == nprocs_universe && nebatoms == atom->natoms && atom->sortfreq == 0)
if ((cmode == SINGLE_PROC_MAP) && (nebatoms == atom->natoms) && (atom->sortfreq == 0))
cmode = SINGLE_PROC_DIRECT;
else if (nreplica == nprocs_universe)
cmode = SINGLE_PROC_MAP;
else
cmode = MULTI_PROC;
// ntotal = total # of atoms in system, NEB atoms or not
@ -298,9 +304,8 @@ void FixNEB::min_post_force(int /*vflag*/)
int procFirst;
procFirst = universe->root_proc[0];
MPI_Bcast(&vIni, 1, MPI_DOUBLE, procFirst, uworld);
} else {
} else { // cmode == MULTI_PROC
if (me == 0) MPI_Bcast(&vIni, 1, MPI_DOUBLE, 0, rootworld);
MPI_Bcast(&vIni, 1, MPI_DOUBLE, 0, world);
}
}
@ -812,7 +817,7 @@ void FixNEB::calculate_ideal_positions()
if ((neb_mode == EQUAL) && (rclimber > 0.0)) {
if ((cmode == SINGLE_PROC_DIRECT) || (cmode == SINGLE_PROC_MAP)) {
MPI_Allgather(&veng, 1, MPI_DOUBLE, &vengall[0], 1, MPI_DOUBLE, uworld);
} else {
} else { // cmode == MULTI_PROC
if (me == 0) MPI_Allgather(&veng, 1, MPI_DOUBLE, &vengall[0], 1, MPI_DOUBLE, rootworld);
MPI_Bcast(vengall, nreplica, MPI_DOUBLE, 0, world);
}
@ -823,7 +828,7 @@ void FixNEB::calculate_ideal_positions()
} else if ((neb_mode == IDEAL) || (neb_mode == EQUAL)) {
if ((cmode == SINGLE_PROC_DIRECT) || (cmode == SINGLE_PROC_MAP)) {
MPI_Allgather(&nlen, 1, MPI_DOUBLE, &nlenall[0], 1, MPI_DOUBLE, uworld);
} else {
} else { // cmode == MULTI_PROC
if (me == 0) MPI_Allgather(&nlen, 1, MPI_DOUBLE, &nlenall[0], 1, MPI_DOUBLE, rootworld);
MPI_Bcast(nlenall, nreplica, MPI_DOUBLE, 0, world);
}