Re: [AMBER] Amber16 + AmberTools19

From: Jose Javier Muñoz Criollo <>
Date: Fri, 16 Aug 2019 13:29:05 +0100

Hi David

Thank you for replying.

Note that this not something we recommend or really support.

I guess my next question would be, what is the last AmberTools supported
for Amber16? After reading your reply, I moved to try to compile Amber16
with AmberTools18 (using gnu). I saw there is a similar question in the
mailing list but with no reply
which makes me believe that it might also be unsupported. My insistence on
the issue is because the user is keen to maintain his workflow with Amber16
but be able to use some new features in CPPTRAJ available in AmberTools19
and 18.

Best regards

El jue., 15 de ago. de 2019 a la(s) 02:07, David Case ( escribió:

> On Wed, Aug 14, 2019, Jose Javier Muñoz Criollo wrote:
> >
> >I'm trying to compile Amber16 with AmberTools19 ...
> Note that this not something we recommend or really support. There have
> been
> (more in the past than now) connections between a given version of Amber
> and
> the corresponding version of AmberTools, so you can't (generally) just mix
> and
> match the two.
> What I recommend:
> 1. Download and install AmberTools19: this will be in a folder headed by
> "amber18".
> 2. Extract your Amber16 tarfile and the most recent matching AmberTools
> (which
> is AmberTools17). These will both be in a folder headed with "amber16".
> 3. Build pmemd and pmemd.cuda in the "amber16" folder.
> 4. Set AMBERHOME to point to the "amber18" folder. When you need to use
> pmemd, use its full path (.../amber16/bin/pmemd), or put that in your PATH.
> The pmemd program does not reference AMBERHOME.
> Of course, someone on the list might know how to get you combination to
> work.
> But be sure you understand that pmemd.cuda.MPI is only useful is
> specialized
> situations; generally, parallel scaling of pmemd.cuda is only modest.
> And, please understand that there is no reason to use Intel compilers for
> pmemd.cuda: all the code that does the real work is compiled by the nvidia
> compilers, so you should consider using gnu compilers for all cuda builds.
> ....good luck...dac
> _______________________________________________
> AMBER mailing list

José Javier Muñoz Criollo
AMBER mailing list
Received on Fri Aug 16 2019 - 05:30:03 PDT
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