16.0 April, 2016
Note: The individual bug fixes are described below in case you want to
see what they do, or you don't want to use update_amber for some
users are encouraged to use the update_amber script (which is in
$AMBERHOME, and is automatically
run during the configure step) to handle patching tasks. This
script automatically downloads and applies patches on this site individually and
keeps track of every patch that has been applied, making patching and
Instructions for using update_amber can be found in the Amber 2016 manual
in Chapter 2 Section 1. See
Jason's wiki page for more detailed instructions.
If you wish to apply these updates, run the command
Alternatively, the Amber configure script automatically checks for and downloads
updates so you can just recompile Amber.
Adds GPU support for including external electric fields.
Completes GPU support for including external electric fields.
Adds support for Intel Xeon and Intel Xeon Phi Optimizations.
New free energy routines in pmemd;
see nfe.pdf for full documentation.
Support Titan-XP in AMBER 16 pmemd.cuda.
Provides a 10 to 15
percent performance boost to GP102,104 and 107 based
gpus, which include GTX-1060,1070,1080, Titan-XP, Quadro P5000 and P6000.
Also enables execution on P100 based GPUs.
Updates printouts in the code (re SM60) to match those on the gpu page
of the web page.
Fix NetCDF restart writing for pmemd
when internal coordinate axes are flipped.
Fixes and extensions to the "nfe" options in
Fix vulnerability that allowed Lennard-Jones 12-6-4 potentials to be
applied with incompatible features in
Fixes overwriting output in gamd.log when continuing a simulation.
Fixes dt and nstep passing in gpu force calculations (primarily used in oscillating electric fields).