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fix for bug with compute rdf with pair reax/c. we must not copy a neighbor list, if newton settings are not compatible

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an alternate route to address this issue would be to allow an "ANY" setting for neighbor list requests and then query the neighbor list for newton setting instead of the force class.
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Axel Kohlmeyer
2017-01-15 12:05:19 -05:00
parent 4a09399dc6
commit 473a3ebeef
1 changed files with 2 additions and 0 deletions
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2
src/neighbor.cpp
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@ -714,6 +714,8 @@ void Neighbor::init_pair()
if (requests[i]->kokkos_host != requests[j]->kokkos_host) continue;
if (requests[i]->ssa != requests[j]->ssa) continue;
// newton 2 and newton 0 both are newton off
if ((requests[i]->newton & 2) != (requests[j]->newton & 2)) continue;
if (requests[i]->half && requests[j]->pair &&
!requests[j]->skip && requests[j]->half && !requests[j]->copy)