From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Jan 03 2017 - 01:40:20 CST
I went through Example1 with parallel ORCA 3.0.3. As expected from the
standard implementation, increase of core number on a single node resulted
in very little speed up. I have not tried on multi-node but QM codes do not
give much hope. Considering that the QM 20 atoms are of 1st row elements,
at present stage of the QM-MM technique only extremely fast processes could
be investigated, probably no reaction, especially if transition elements
are involved. Or turn to semiempirical.
My question is, did I miss flags to accelerate ORCA's work, such as the
flooding potential of Gromacs or something else? If not, is any plan to
implement some acceleration of the QM part?
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