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convert hard error about invalid atom masses from EAM potentials to warning

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This commit is contained in:
Axel Kohlmeyer
2023-02-26 13:47:11 -05:00
parent 2bd6cde4e8
commit 0b5acdca51
1 changed files with 7 additions and 3 deletions
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10
src/atom.cpp
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@ -1914,11 +1914,15 @@ void Atom::set_mass(const char *file, int line, const char *str, int type_offset
void Atom::set_mass(const char *file, int line, int itype, double value) void Atom::set_mass(const char *file, int line, int itype, double value)
{ {
if (mass == nullptr) error->all(file,line, "Cannot set mass for atom style {}", atom_style); if (mass == nullptr)
error->all(file,line, "Cannot set per-type mass for atom style {}", atom_style);
if (itype < 1 || itype > ntypes) if (itype < 1 || itype > ntypes)
error->all(file,line,"Invalid type {} for atom mass {}", itype, value); error->all(file,line,"Invalid type {} for atom mass {}", itype, value);
if (value <= 0.0) error->all(file,line,"Invalid atom mass value {}", value); if (value <= 0.0) {
if (comm->me == 0)
error->warning(file,line,"Ignoring invalid mass value {} for atom type {}", value, itype);
return;
}
mass[itype] = value; mass[itype] = value;
mass_setflag[itype] = 1; mass_setflag[itype] = 1;
} }