Miscellaneous

Internal build of FFTW now uses version 3.3.10

When the -DGMX_BUILD_OWN_FFTW=ON option is enabled, we now compile FFTW 3.3.10 instead of the previous 3.3.8 version. For more details, please refer to the FFTW release notes.

Increased AWH parameter ‘awh-nsamples-update’ default value from 10 to 100

This is to decrease the overhead of updating the bias, in particular with multiple walkers.

Support for continuing expanded ensemble equilibration across simulation parts

The mdp options init-lambda-counts and init-wl-histogram-counts can now initialize the number of counts at each sampled lambda state and the Wang-Landau histograms used to determine simulation equilibration. These are most useful when running short simulation parts, so that the information about how the system is equilibrating can be carried over between simulations. Otherwise, chains of short simulation parts would never converge when using expanded-ensemble methods. The information is now also carried over through the checkpoint file.