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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8361 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-20 19:20:12 +00:00
parent 4baf5cec99
commit b247eeb103
1 changed files with 9 additions and 17 deletions
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24
src/REPLICA/prd.cpp
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@ -634,12 +634,12 @@ void PRD::share_event(int ireplica, int flag)
}
if (flag == 0) fix_event->event_number--;
// dump snapshot of quenched coords
// dump snapshot of quenched coords, only on replica 0
// must reneighbor and compute forces before dumping
// since replica 0 possibly has new state from another replica
// addstep_compute_all insures eng/virial are calculated if needed
if (output->ndump && universe->iworld == 0) {
if (output->ndump && universe->iworld) {
timer->barrier_start(TIME_LOOP);
modify->addstep_compute_all(update->ntimestep);
update->integrate->setup_minimal(1);
@ -690,9 +690,7 @@ void PRD::log_event()
communicate atom coords and image flags in ireplica to all other replicas
one proc per replica:
direct overwrite via bcast
equal procs per replica and no replica reneighbored:
direct overwrite via bcast
unequal procs per replica or reneighboring occurred:
else atoms could be stored in different order or on different procs:
collect to root proc of event replica
bcast to roots of other replicas
bcast within each replica
@ -705,19 +703,13 @@ void PRD::replicate(int ireplica)
int nprocs_universe = universe->nprocs;
int i,m,flag,commflag;
int *counts = new int[nprocs];
if (nreplica == nprocs_universe) commflag = 0;
else if (equal_size_replicas) {
flag = 0;
if (quench_reneighbor) flag = 1;
MPI_Allreduce(&flag,&commflag,1,MPI_INT,MPI_MAX,universe->uworld);
} else commflag = 1;
if (commflag == 0) {
if (nreplica == nprocs_universe) {
MPI_Bcast(atom->image,atom->nlocal,MPI_INT,ireplica,comm_replica);
MPI_Bcast(atom->x[0],3*atom->nlocal,MPI_DOUBLE,ireplica,comm_replica);
} else {
int *counts = new int[nprocs];
if (universe->iworld == ireplica) {
MPI_Gather(&atom->nlocal,1,MPI_INT,counts,1,MPI_INT,0,world);
displacements[0] = 0;
@ -756,10 +748,10 @@ void PRD::replicate(int ireplica)
atom->image[m] = imageall[i];
}
}
}
delete [] counts;
}
}
/* ----------------------------------------------------------------------
parse optional parameters at end of PRD input line