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Update pair_mliap.rst

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added note regarding SO3 pre computations and array size.
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macstein
2021-06-14 23:49:44 -07:00
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doc/src/pair_mliap.rst
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@ -159,6 +159,16 @@ of SO3 descriptor and model files can be done with the
See the :doc:`pair_coeff <pair_coeff>` doc page for alternate ways
to specify the path for these *model* and *descriptor* files.
.. note::
To reduce SO3 descriptor/force calculation time, some variables are pre-computed
and reused during the calculation. There are two major arrays where pre-computed factors
were saved. The size of arrays is increased with the number of neighbor atoms.
One can estimate size of two major arrays,
size of m_sbes_array is (lmax+1)*(nmax+lmax+1)*10*8*total_neighs bytes,
and size of m_rip_arry is nmax*(lmax+1)*8*total_neighs, where total_neighs is obtained by
summing over number of neighbor of individual atoms which is distributed on MPI ranks
Mixing, shift, table, tail correction, restart, rRESPA info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""