Re: [AMBER-Developers] Changes to the CMake build system

From: Jamie Smith <>
Date: Tue, 10 Oct 2017 17:05:06 +0000

Thank you, and I agree with you about including the Makefile build system. I think that it's always better to have a fallback plan than to not have one. Plus, to be honest it's a lot of pressure on me to have it perfectly working and perfectly complete by release time.

Plus, aren't there a lot of users who only have a license for on old version of pmemd, and who just drop their old-version src folder into the latest AmberTools source folder? Old versions of pmemd don't have CMake build files, so this won't work. I could make backports of the current CMake build files for those versions, but it seems like it would be confusing and arduous for users to have to install them.

So yeah, I think we should keep the old configure script around, even if CMake becomes the new default.


From: Daniel Roe <>
Sent: Oct 10, 2017 9:49 AM
To: David A Case; AMBER Developers Mailing List
Subject: Re: [AMBER-Developers] Changes to the CMake build system

First of all, great work on all of this Jamie. It's a gigantic
undertaking and will be much appreciated by the Amber community for a
long time I'm certain.

On Wed, Oct 4, 2017 at 9:52 AM, David A Case <> wrote:
> 2. For everyone: please try this stuff out: I'd really like to switch
> over soon, and have this well-tested enough to be a part of next
> Spring's release. At some point, either Jamie or I can re-write the
> $AMBERHOME/configure script to simply call cmake (rather than the
> current call to $AMBERHOME/AmberTools/src/configure2). That will make
> installation look more like what everyone is used to.

I would like to err on the side of caution here and advocate that we
still support the old configure method alongside cmake for at least
the next release. I think that no matter how much testing we do there
is still a good chance that there will be some lurking bugs given the
size and complexity of the Amber install. In addition there are some
small hurdles to using cmake with Amber (like the minimum version
requirement) that may not seem problematic to us but could cause
issues for some users.

The old configure method could be enabled by doing something like
'./configure --old-method ...' or something, but it should be there
and it should work.


Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
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Received on Tue Oct 10 2017 - 10:30:02 PDT
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