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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6235 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-05-27 23:35:15 +00:00
parent 9507c83d66
commit 7ce701da42
1 changed files with 11 additions and 11 deletions
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22
src/REPLICA/neb.cpp
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@ -42,7 +42,7 @@ using namespace LAMMPS_NS;
NEB::NEB(LAMMPS *lmp) : Pointers(lmp) {}
/* ----------------------------------------------------------------------
internal NEB constructor
internal NEB constructor, called from TAD
------------------------------------------------------------------------- */
NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in,
@ -128,6 +128,16 @@ void NEB::command(int narg, char **arg)
uworld = universe->uworld;
MPI_Comm_rank(world,&me);
// error checks
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");
if (atom->sortfreq > 0)
error->all("Cannot use NEB with atom_modify sort enabled");
if (atom->map_style == 0)
error->all("Cannot use NEB unless atom map exists");
// read in file of final state atom coords and reset my coords
readfile(infile);
@ -150,16 +160,6 @@ void NEB::run()
else color = 1;
MPI_Comm_split(uworld,color,0,&roots);
// error checks
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");
if (atom->sortfreq > 0)
error->all("Cannot use NEB with atom_modify sort enabled");
if (atom->map_style == 0)
error->all("Cannot use NEB unless atom map exists");
int ineb,idamp;
for (ineb = 0; ineb < modify->nfix; ineb++)
if (strcmp(modify->fix[ineb]->style,"neb") == 0) break;