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corrected the initial free end

This commit is contained in:
Emile Maras 2017-06-19 14:57:39 +02:00
parent cd88b31450
commit c97415aefa
1 changed files with 11 additions and 6 deletions
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17
src/REPLICA/fix_neb.cpp
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@ -48,6 +48,9 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
tagsendall(NULL), tagrecvall(NULL), counts(NULL),
displacements(NULL)
{
if (narg < 4) error->all(FLERR,"Illegal fix neb command");
kspring = force->numeric(FLERR,arg[3]);
@ -282,7 +285,7 @@ void FixNEB::min_post_force(int vflag)
MPI_Bcast(&vnext,1,MPI_DOUBLE,0,world);
}
if (FreeEndFinal && (update->ntimestep == 0)) EFinalIni = veng;
if (FreeEndFinal && ireplica == nreplica-1 && (update->ntimestep == 0)) EFinalIni = veng;
if (ireplica == 0) vIni=veng;
@ -296,14 +299,16 @@ void FixNEB::min_post_force(int vflag)
MPI_Bcast(&vIni,1,MPI_DOUBLE,0,world);
}
}
if (FreeEndIni && ireplica == 0) {
if (me == 0 )
if (FreeEndIni && ireplica == 0 && (update->ntimestep == 0)) EIniIni = veng;
/* if (FreeEndIni && ireplica == 0) {
// if (me == 0 )
if (update->ntimestep == 0) {
EIniIni = veng;
if (cmode == MULTI_PROC)
MPI_Bcast(&EIniIni,1,MPI_DOUBLE,0,world);
// if (cmode == MULTI_PROC)
// MPI_Bcast(&EIniIni,1,MPI_DOUBLE,0,world);
}
}
}*/
// communicate atoms to/from adjacent replicas to fill xprev,xnext