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improve error messages

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This commit is contained in:
Axel Kohlmeyer
2025-06-23 22:49:17 -04:00
parent 56f839f2e1
commit d5d8887eb9
1 changed files with 7 additions and 3 deletions
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10
src/REAXFF/fix_reaxff_bonds.cpp
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@ -85,6 +85,9 @@ int FixReaxFFBonds::setmask()
void FixReaxFFBonds::setup(int /*vflag*/)
{
if (atom->natoms > MAXSMALLINT)
error->all(FLERR, Error::NOLASTLINE, "Too many atoms for fix {}", style);
// only print output during setup() at the very beginning
// to avoid duplicate outputs when using multiple run statements
if (first_flag) end_of_step();
@ -96,8 +99,9 @@ void FixReaxFFBonds::setup(int /*vflag*/)
void FixReaxFFBonds::init()
{
reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
if (reaxff == nullptr) error->all(FLERR,"Cannot use fix reaxff/bonds without "
"pair_style reaxff, reaxff/kk, or reaxff/omp");
if (reaxff == nullptr)
error->all(FLERR, Error::NOLASTLINE, "Cannot use fix reaxff/bonds without "
"pair_style reaxff, reaxff/kk, or reaxff/omp");
}
/* ---------------------------------------------------------------------- */
@ -118,7 +122,7 @@ void FixReaxFFBonds::Output_ReaxFF_Bonds()
double *buf;
int nlocal = atom->nlocal;
int nlocal_tot = static_cast<int> (atom->natoms);
int nlocal_tot = static_cast<int>(atom->natoms);
if (atom->nmax > nmax) {
destroy();