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add explanations for "before/after simulation box is defined" errors

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This commit is contained in:
Axel Kohlmeyer
2025-03-21 20:17:17 -04:00
parent 649fd86e11
commit 1b58a4695b
45 changed files with 107 additions and 73 deletions
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8
src/kspace.cpp
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@ -321,10 +321,10 @@ void KSpace::qsum_qsq(int warning_flag)
// so issue warning or error
if (fabs(qsum) > SMALL) {
std::string message = fmt::format("System is not charge neutral, net "
"charge = {:.8}",qsum);
if (!warn_nonneutral) error->all(FLERR,message + utils::errorurl(29));
if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message + utils::errorurl(29));
std::string message = fmt::format("System is not charge neutral, net charge = {:.8}{}",
qsum, utils::errorurl(29));
if (!warn_nonneutral) error->all(FLERR,message);
if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message);
warn_nonneutral = 2;
}
}