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ECP-copa / CabanaMD

Molecular dynamics proxy application based on Cabana
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Fix neighbor allocation guess #81

Closed streeve closed 4 years ago

streeve commented 4 years ago

In #78 a pre-allocation guess for the neighbor list was added, but was set up to always increase. For a long enough run the system would always run out of memory. Found by @saakethdesai

This fixes by only increasing the allocation guess if the max number of neighbors has changed in a given step

streeve commented 4 years ago

@saakethdesai can you take a quick look?