initialize _need_tag differently.

2020-06-14 23:14:22 -04:00
parent 59dcf2d7f9
commit a7e2cc3320
2 changed files with 5 additions and 3 deletions
--- a/src/USER-INTEL/intel_buffers.cpp
+++ b/src/USER-INTEL/intel_buffers.cpp
@ -203,6 +203,8 @@ void IntelBuffers<flt_t, acc_t>::free_nmax()
 template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
 {
+  if (lmp->atom->molecular) _need_tag = 1;
+  else _need_tag = 0;
  #ifdef _LMP_INTEL_OFFLOAD
  free_nmax();
  int size = lmp->atom->nmax;