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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11023 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-11-19 15:00:42 +00:00
parent 97fa4aa742
commit 9f945f1bb6
2 changed files with 13 additions and 2 deletions
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4
src/REPLICA/neb.cpp
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@ -322,7 +322,7 @@ void NEB::run()
read initial config atom coords from file
flag = 0
only first replica open file and reads it
first replica bcasts each line to all replicas
first replica bcasts lines to all replicas
final replica stores coords
intermediate replicas interpolate from coords
new coord = replica fraction between current and final state
@ -520,7 +520,7 @@ void NEB::open(char *file)
}
/* ----------------------------------------------------------------------
query fix NEB for PE of each replica
query fix NEB for info on each replica
proc 0 prints current NEB status
------------------------------------------------------------------------- */

11
src/neighbor.cpp
View File

@ -796,6 +796,17 @@ void Neighbor::init()
}
}
// sync on/off settings across all procs
int on_or_off = bond_off;
MPI_Allreduce(&on_or_off,&bond_off,1,MPI_INT,MPI_MAX,world);
on_or_off = angle_off;
MPI_Allreduce(&on_or_off,&angle_off,1,MPI_INT,MPI_MAX,world);
on_or_off = dihedral_off;
MPI_Allreduce(&on_or_off,&dihedral_off,1,MPI_INT,MPI_MAX,world);
on_or_off = improper_off;
MPI_Allreduce(&on_or_off,&improper_off,1,MPI_INT,MPI_MAX,world);
// set ptrs to topology build functions
if (bond_off) bond_build = &Neighbor::bond_partial;