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Print warning about unsorted custom dumps without atom IDs. Explain in manual.

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This commit is contained in:
Axel Kohlmeyer
2023-01-04 08:42:43 -05:00
parent 56cb967991
commit 3e053adfbe
4 changed files with 21 additions and 2 deletions
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11
src/dump.cpp
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@ -89,6 +89,7 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
unit_count = 0;
delay_flag = 0;
write_header_flag = 1;
has_id = 1;
skipflag = 0;
skipvar = nullptr;
@ -231,16 +232,22 @@ void Dump::init()
ids = idsort = nullptr;
index = proclist = nullptr;
irregular = nullptr;
if ((has_id == 0) && (me == 0))
error->warning(FLERR,"Dump {} is without Atom-IDs and not sorted by id. This may lead to data "
"changing order and prevent tracking individual atoms", id);
}
if (sort_flag) {
if (multiproc > 1)
error->all(FLERR,
"Cannot dump sort when 'nfile' or 'fileper' keywords are set to non-default values");
"Cannot sort dump when 'nfile' or 'fileper' keywords are set to non-default values");
if (sortcol == 0 && atom->tag_enable == 0)
error->all(FLERR,"Cannot dump sort on atom IDs with no atom IDs defined");
error->all(FLERR,"Cannot sort dump on atom IDs with no atom IDs defined");
if (sortcol && sortcol > size_one)
error->all(FLERR,"Dump sort column is invalid");
if ((sortcol != 0) && (has_id == 0) && (me == 0))
error->warning(FLERR,"Dump {} is without Atom-IDs and not sorted by id. This may lead to data "
"changing order and prevent tracking individual atoms", id);
if (nprocs > 1 && irregular == nullptr)
irregular = new Irregular(lmp);