Re: [AMBER-Developers] Wiki for test results, new features list

From: Jason Swails <>
Date: Tue, 4 Mar 2014 22:25:13 -0500

On Tue, Mar 4, 2014 at 9:46 PM, David A Case <>wrote:

> Hi everyone:
> I've updated two Wiki pages, but need your help in adding to them:
> (1) A list of new features in Amber14 is here:
>, the click on "Amber dicsussion" on the left
> Please add to it--don't make me do all the work. For now, just get the
> information there; we'll organize this later.
> This page also has a pointer to pdf version the Amber14 manual, plus an
> indication of the last time that file was updated.
> (2) Test results for Amber14 go here:
>, then click on "Amber14 testing"
> For the most part, you can wait to
> put things here until we have a release candidate (first one is coming in
> about a week.) But it would be good to get some initial results with
> Intel compilers (and MKL) for those who have the inclination....

A general request -- please put the type of CPU you're running it on as
well for Linux (in addition to the compiler, MPI implementation, distro
name, and their versions). You can generally find CPU properties in
/proc/cpuinfo if you aren't sure (look for "model name" and "vendor_id").

The use of -xHost and -mtune=native compiler optimization flags means that
the generated executables will be architecture-dependent. I've seen a
handful of 'bugs' that only occur with -mtune=native or -xHost on one
kind of CPU...

All the best,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER-Developers mailing list
Received on Tue Mar 04 2014 - 19:30:02 PST
Custom Search