diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp index bc9c98caa0..a59de9773c 100644 --- a/src/H5MD/dump_h5md.cpp +++ b/src/H5MD/dump_h5md.cpp @@ -181,6 +181,7 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg) // allocate global array for atom coords bigint n = group->count(igroup); + if ((bigint) domain->dimension*n > MAXSMALLINT) error->all(FLERR,"Too many atoms for dump h5md"); natoms = static_cast (n); if (every_position>=0) diff --git a/src/H5MD/dump_h5md.h b/src/H5MD/dump_h5md.h index 28b74649c6..5e3f3f8279 100644 --- a/src/H5MD/dump_h5md.h +++ b/src/H5MD/dump_h5md.h @@ -90,6 +90,11 @@ E: Dump h5md requires sorting by atom ID Use the dump_modify sort command to enable this. +E: Too many atoms for dump h5md + +The system size must fit in a 32-bit integer to use this dump +style. + E: Cannot use variable every setting for dump xtc The format of this file requires snapshots at regular intervals.