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ECP-copa / CabanaMD

Molecular dynamics proxy application based on Cabana
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Fix read_data for multiple ranks #41

Closed streeve closed 4 years ago

streeve commented 4 years ago

This PR fixes LAMMPS read_data input for MPI runs, where data was previously read incorrectly causing segfaults.

This also avoids allocation N_global atoms per rank (resizing if the guess for N_local is too small)

This is related to #28, which only partially fixed the issue.