diff --git a/user-doc/Performances.txt b/user-doc/Performances.txt index 53c09e3ed434703c61b333bd31e27a5ffb1732c5..992a1ba0f63c95f8efbe399d5e4e1ae4f93cd9f2 100644 --- a/user-doc/Performances.txt +++ b/user-doc/Performances.txt @@ -127,6 +127,16 @@ Collective variables that can be speed up making us of neighbour lists: By tuning the cut-off for the neighbour list and the frequency for the recalculation of the list it is possible to balance between accuracy and performances. +Notice that for \ref COORDINATION and \ref DHENERGY using a neighbor list could imply that a smaller +number of atoms are requested to the host MD engine. This is typically true when considering +\ref COORDINATION of a small number of atoms (e.g. a ligand) again many atoms (e.g. water). +When the neighbor list is used, only the water atoms close to the ligand will be requested at each step. + +\warning +Notice that the calculation of the neighbour list is not not parallelized for \ref COORDINATION and \ref DHENERGY. +As a consequence, if you run +with many processors and/or OpenMP threads, the neighbor list might even make the calculation slower. + \page Openmp OpenMP