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.