Unverified Commit a7e2cc33 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

initialize _need_tag differently.

parent 59dcf2d7

src/USER-INTEL/fix_intel.cpp

+3 −3
Original line number Diff line number Diff line
@@ -473,14 +473,14 @@ void FixIntel::pair_init_check(const bool cdmessage) 
  char kmode[80];

  if (_precision_mode == PREC_MODE_SINGLE) {

    strcpy(kmode, "single");

    get_single_buffers()->need_tag(need_tag);

  } else if (_precision_mode == PREC_MODE_MIXED) {

    strcpy(kmode, "mixed");

    get_mixed_buffers()->need_tag(need_tag);

  } else {

    strcpy(kmode, "double");

  }

    get_double_buffers()->need_tag(need_tag);

  get_mixed_buffers()->need_tag(need_tag);

  get_single_buffers()->need_tag(need_tag);

  }



  _pair_intel_count++;

src/USER-INTEL/intel_buffers.cpp

+2 −0
Original line number Diff line number Diff line
@@ -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;

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