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synchronize box dimensions at the beginning and when needed

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This commit is contained in:
Axel Kohlmeyer
2023-02-25 12:42:10 -05:00
parent c288a20077
commit d691d1db78
2 changed files with 29 additions and 0 deletions
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28
src/REPLICA/fix_alchemy.cpp
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@ -16,6 +16,7 @@
#include "atom.h"
#include "comm.h"
#include "compute.h"
#include "domain.h"
#include "error.h"
#include "memory.h"
#include "modify.h"
@ -106,12 +107,35 @@ int FixAlchemy::setmask()
/* ---------------------------------------------------------------------- */
static void synchronize_box(Domain *domain, MPI_Comm samerank)
{
MPI_Bcast(&domain->boxlo[0], 3, MPI_DOUBLE, 0, samerank);
MPI_Bcast(&domain->boxhi[0], 3, MPI_DOUBLE, 0, samerank);
MPI_Bcast(&domain->yz, 1, MPI_DOUBLE, 0, samerank);
MPI_Bcast(&domain->xz, 1, MPI_DOUBLE, 0, samerank);
MPI_Bcast(&domain->xy, 1, MPI_DOUBLE, 0, samerank);
domain->set_global_box();
domain->set_local_box();
}
/* ---------------------------------------------------------------------- */
void FixAlchemy::init()
{
int onenmax = MAX(nmax, 3 * atom->nmax);
MPI_Allreduce(&onenmax, &nmax, 1, MPI_INT, MPI_MAX, universe->uworld);
memory->destroy(commbuf);
memory->create(commbuf, sizeof(double) * nmax, "alchemy:nmax");
if (modify->get_fix_by_style("^balance").size() > 0)
error->all(FLERR, "Fix alchemy is not compatible with load balancing");
// synchronize box dimensions, determine if resync during run will be needed.
synchronize_box(domain, samerank);
sync_box = 0;
for (auto ifix : modify->get_fix_list())
if (ifix->box_change) sync_box = 1;
}
/* ---------------------------------------------------------------------- */
@ -141,6 +165,10 @@ void FixAlchemy::post_integrate()
{
const int nall = atom->nlocal + atom->nghost;
MPI_Bcast(&atom->x[0][0], 3 * nall, MPI_DOUBLE, 0, samerank);
// synchronize box dimensions, if needed
if (sync_box) synchronize_box(domain, samerank);
}
}
/* ---------------------------------------------------------------------- */