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initialize _need_tag differently.

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This commit is contained in:
Axel Kohlmeyer
2020-06-14 23:14:22 -04:00
parent 59dcf2d7f9
commit a7e2cc3320
2 changed files with 5 additions and 3 deletions
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6
src/USER-INTEL/fix_intel.cpp
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@ -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_double_buffers()->need_tag(need_tag);
get_mixed_buffers()->need_tag(need_tag);
get_single_buffers()->need_tag(need_tag);
_pair_intel_count++;

2
src/USER-INTEL/intel_buffers.cpp
View File

@ -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;