From a0e0f5e1bd9760c046a422ff2d2e665ccfdcdc73 Mon Sep 17 00:00:00 2001 From: macstein <31542628+macstein@users.noreply.github.com> Date: Mon, 14 Jun 2021 23:49:44 -0700 Subject: [PATCH] Update pair_mliap.rst added note regarding SO3 pre computations and array size. --- doc/src/pair_mliap.rst | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index fd24e4775e..4b1d4f501e 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -159,6 +159,16 @@ of SO3 descriptor and model files can be done with the See the :doc:`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 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""