From 9ab5f71d4190700a8c96089ab79f61b5bc8eda63 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Fri, 24 Jun 2016 14:26:30 +0200 Subject: [PATCH] added notes on metad --- user-doc/Performances.txt | 21 +++++++++++++++++++-- 1 file changed, 19 insertions(+), 2 deletions(-) diff --git a/user-doc/Performances.txt b/user-doc/Performances.txt index 8d85ba817..dbdce7631 100644 --- a/user-doc/Performances.txt +++ b/user-doc/Performances.txt @@ -68,8 +68,25 @@ mpiexec -np 4 gmx_mpi mdrun -nb gpu -ntomp 1 -pin on -gpu_id 0011 \page Metadyn Metadynamics -TO DO - +Metadynamics can be sped up significantly using grids, +which are activated setting the GRID_MIN and GRID_MAX keywords of \ref METAD. +This makes addition of a hill to the list a bit slower (since +the Gaussian has to be evaluated for many grid points) +but the evaluation of the potential very fast. Since +the latter is usually done every few hundred steps, whereas the former +typically ad every step, using grids will make the simulation +much faster. + +Notice that when restarting a simulation the history is read by default +from a file and hills are added again to the grid. +This allows one to change the grid boundaries upon restart. However, +the first step after restart is usually very slow. +Since PLUMED 2.3 you can also store the grid on a file +and read it upon restart. This can be particularly +useful if you perform many restarts and if your hills file has +become very large. + +For the precise syntax, see \ref METAD \page MTS Multiple time stepping -- GitLab