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disallow using custom cutoff with multi cutoff neighbor lists

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This commit is contained in:
Axel Kohlmeyer
2024-03-02 15:53:21 -05:00
parent 133ec34bf5
commit 45e8ee1c08
1 changed files with 2 additions and 0 deletions
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2
src/compute_rdf.cpp
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@ -68,6 +68,8 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute rdf command");
if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
error->all(FLERR, "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'");
cutoff_user = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (cutoff_user <= 0.0) cutflag = 0;
else cutflag = 1;