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new hyper examples

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This commit is contained in:
Steve Plimpton
2018-10-12 13:26:40 -06:00
parent d7a479d2f6
commit 3b7ebbb8df
17 changed files with 2292 additions and 73 deletions
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8
src/REPLICA/fix_hyper_local.cpp
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@ -98,6 +98,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
int iarg = 10;
while (iarg < narg) {
/*
if (strcmp(arg[iarg],"histo") == 0) {
if (iarg+5 > narg) error->all(FLERR,"Illegal fix hyper/local command");
histoflag = 1;
@ -109,8 +110,9 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
histo_delta <= 0.0 || histo_print <= 0)
error->all(FLERR,"Illegal fix hyper/local command");
iarg += 5;
*/
} else if (strcmp(arg[iarg],"lostbond") == 0) {
if (strcmp(arg[iarg],"lostbond") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix hyper/local command");
if (strcmp(arg[iarg+1],"error") == 0) lostbond = ERROR;
else if (strcmp(arg[iarg+1],"warn") == 0) lostbond = WARN;
@ -272,7 +274,7 @@ void FixHyperLocal::init()
if (cutghost < dcut)
error->all(FLERR,"Fix hyper/local bond cutoff exceeds ghost atom range - "
"use comm_modify cutoff command");
if (cutghost < dcut+cutbond && me == 0)
if (cutghost < dcut+cutbond/2.0 && me == 0)
error->warning(FLERR,"Fix hyper/local ghost atom range "
"may not allow for atom drift between events");
}
@ -655,6 +657,7 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag)
// DEBUG info for Max and Min bias coeffs every step
/*
// if (update->ntimestep >= 300000) {
if (update->ntimestep >= 0) {
@ -795,6 +798,7 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag)
inbondi,inbondj,incoeff,inbias,instraddle,mbrmax);
}
}
*/
// end of DEBUG