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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4916 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-09-30 22:28:32 +00:00
parent f97280116a
commit f248ae9071
2 changed files with 15 additions and 23 deletions
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36
src/REPLICA/neb.cpp
View File

@ -90,9 +90,9 @@ void NEB::command(int narg, char **arg)
// error checks
if (nreplica == 1) error->all("Cannot use NEB without multiple replicas");
if (nreplica == 1) error->all("Cannot use NEB with a single replica");
if (nreplica != universe->nprocs)
error->all("Can only use NEB with 1-processor replicas");
error->all("Cannot use NEB with multi-processor replicas");
if (atom->sortfreq > 0)
error->all("Cannot use NEB with atom_modify sort enabled");
if (atom->map_style == 0)
@ -112,6 +112,7 @@ void NEB::command(int narg, char **arg)
update->whichflag = 2;
update->etol = 0.0;
update->ftol = ftol;
update->multireplica = 1;
lmp->init();
@ -142,24 +143,19 @@ void NEB::command(int narg, char **arg)
}
print_status();
// perform regular NEB for n1steps or until all replicas converged
// perform regular NEB for n1steps or until replicas converge
// retrieve PE values from fix NEB and print every nevery iterations
// break induced by MPI_Allreduce() and MPI_Bcast()
// only if all replicas have stop_condition > 0
// break induced if converged
// damped dynamic min styles insure all replicas converge together
int flag,flagall;
timer->barrier_start(TIME_LOOP);
while (update->minimize->niter < n1steps) {
update->minimize->run(nevery,1);
update->minimize->run(nevery);
print_status();
if (me == 0) {
flag = update->minimize->stop_condition;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MIN,roots);
}
MPI_Bcast(&flagall,1,MPI_INT,0,world);
if (flagall) break;
if (update->minimize->stop_condition) break;
}
timer->barrier_stop(TIME_LOOP);
@ -202,22 +198,17 @@ void NEB::command(int narg, char **arg)
}
print_status();
// perform climbing NEB for n2steps or until all replicas converged
// perform climbing NEB for n2steps or until replicas converge
// retrieve PE values from fix NEB and print every nevery iterations
// break induced by MPI_Allreduce() and MPI_Bcast()
// only if all replicas have stop_condition > 0
// break induced if converged
// damped dynamic min styles insure all replicas converge together
timer->barrier_start(TIME_LOOP);
while (update->minimize->niter < n2steps) {
update->minimize->run(nevery,1);
update->minimize->run(nevery);
print_status();
if (me == 0) {
flag = update->minimize->stop_condition;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MIN,roots);
}
MPI_Bcast(&flagall,1,MPI_INT,0,world);
if (flagall) break;
if (update->minimize->stop_condition) break;
}
timer->barrier_stop(TIME_LOOP);
@ -227,6 +218,7 @@ void NEB::command(int narg, char **arg)
finish.end(1);
update->whichflag = 0;
update->multireplica = 0;
update->firststep = update->laststep = 0;
update->beginstep = update->endstep = 0;
}

2
src/REPLICA/prd.cpp
View File

@ -509,7 +509,7 @@ void PRD::quench()
int ncalls = neighbor->ncalls;
timer->barrier_start(TIME_LOOP);
update->minimize->run(maxiter,0);
update->minimize->run(maxiter);
timer->barrier_stop(TIME_LOOP);
time_quench += timer->array[TIME_LOOP];