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Merge branch 'lammps:develop' into create_atoms-overlap_w_mol

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This commit is contained in:
Jacob Gissinger
2024-02-13 18:47:15 -05:00
committed by GitHub
parent 60f1233b07 c6a8f1fe58
commit 443c40b98d
932 changed files with 16455 additions and 10415 deletions
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5
src/create_atoms.cpp
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@ -179,7 +179,8 @@ void CreateAtoms::command(int narg, char **arg)
if (imol == -1)
error->all(FLERR, "Molecule template ID {} for create_atoms does not exist", arg[iarg + 1]);
if ((atom->molecules[imol]->nset > 1) && (comm->me == 0))
error->warning(FLERR, "Molecule template for create_atoms has multiple molecules");
error->warning(FLERR, "Molecule template for create_atoms has multiple molecule sets. "
"Only the first set will be used.");
mode = MOLECULE;
onemol = atom->molecules[imol];
molseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
@ -505,7 +506,7 @@ void CreateAtoms::command(int narg, char **arg)
// molcreate = # of molecules I created
tagint molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms;
tagint molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms * onemol->nmolecules;
// increment total bonds,angles,etc