Fix bug in Kokkos when shrink-wrapping with no atoms

This commit is contained in:
Axel Kohlmeyer
2024-04-04 20:53:29 -04:00
parent a31617ef7b
commit 5816c0875a

View File

@ -22,8 +22,7 @@
using namespace LAMMPS_NS;
#define BIG 1.0e20
#define SMALL 1.0e-4
static constexpr double BIG = 1.0e20;
/* ---------------------------------------------------------------------- */
@ -81,6 +80,11 @@ public:
void DomainKokkos::reset_box()
{
// perform shrink-wrapping
// nothing to do for empty systems
if (atom->natoms == 0) return;
// compute extent of atoms on this proc
// for triclinic, this is done in lamda space