In this page we collect hints on how to use the features available in PLUMED to speed up your calculations. Please note that PLUMED performs many different tasks, it can calculate a number of different collective variables, functions of collective variables, bias, on-the-fly analysis, etc in a way that is compatible with a number of different molecular dynamics codes. This means that there cannot be a single strategy to speed up all the possible calculations.

PLUMED makes use of MPI and OpenMP to parallelise some of its functions, try to always compile it with these features enabled. Furthermore, newer compilers with proper optimisation flags can provide a drammatic boost to performances.

PLUMED collects atoms from an external code and sends back forces, so it is key to minimise the effect of PLUMED on highly parallel calculations to keep to the minimum the number of atoms used by PLUMED at every calculation step. The less is the number of atoms you need to send to PLUMED the less will be the overhead in the comunication between PLUMED and the code.

In the following you can find specific strategies for specific calculations, these could help in taking the most by using PLUMED for your simulations.