diff --git a/mala/descriptors/descriptor.py b/mala/descriptors/descriptor.py index ad11b8bc3..1ec78ce65 100644 --- a/mala/descriptors/descriptor.py +++ b/mala/descriptors/descriptor.py @@ -526,6 +526,9 @@ def _setup_lammps(self, nx, ny, nz, outdir, lammps_dict, """ from lammps import lammps + parallel_warn("Do not initialize more than one pre-processing calculation\ +in the same directory at the same time. Data may be over-written.") + if self.parameters._configuration["mpi"] and \ self.parameters._configuration["gpu"]: raise Exception("LAMMPS can currently only work with multiple "