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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15661 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-09-27 21:16:33 +00:00
parent 3333e4b475
commit 56b0856e2f
3 changed files with 336 additions and 46 deletions
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7
src/REPLICA/neb.cpp
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@ -137,10 +137,6 @@ void NEB::command(int narg, char **arg)
// error checks
if (nreplica == 1) error->all(FLERR,"Cannot use NEB with a single replica");
if (nreplica != universe->nprocs)
error->all(FLERR,"Can only use NEB with 1-processor replicas");
if (atom->sortfreq > 0)
error->all(FLERR,"Cannot use NEB with atom_modify sort enabled");
if (atom->map_style == 0)
error->all(FLERR,"Cannot use NEB unless atom map exists");
@ -531,7 +527,7 @@ void NEB::open(char *file)
/* ----------------------------------------------------------------------
query fix NEB for info on each replica
proc 0 prints current NEB status
universe proc 0 prints current NEB status
------------------------------------------------------------------------- */
void NEB::print_status()
@ -552,6 +548,7 @@ void NEB::print_status()
if (output->thermo->normflag) one[0] /= atom->natoms;
if (me == 0)
MPI_Allgather(one,nall,MPI_DOUBLE,&all[0][0],nall,MPI_DOUBLE,roots);
MPI_Bcast(&all[0][0],nall*nreplica,MPI_DOUBLE,0,world);
rdist[0] = 0.0;
for (int i = 1; i < nreplica; i++)