Re: [AMBER-Developers] Amber build and environment

From: Gustavo Seabra <>
Date: Tue, 25 Mar 2014 11:35:46 -0300

Very nice idea. How about generate a file in “module” format as well? (Maybe only if requested, as an option?)

Gustavo Seabra

On Mar 22, 2014, at 2:18 AM, Jason Swails <> wrote:

> Hi everyone,
> We've been trying to come up with the best strategy to limit the complexity
> of getting Amber up and running. With recent developments, we've
> introduced the use of shared objects in the third-party libraries we
> install (NetCDF and FFTW3). With this development comes the requirement
> that LD_LIBRARY_PATH be augmented with the location of the shared libraries
> that we build.
> At the very least, this means that users will have to add $AMBERHOME/lib to
> LD_LIBRARY_PATH. An idea that we had which I just implemented was to
> generate an Amber resource file (similar to or
> g09.profile/g03.profile for the Intel compilers and Gaussian, respectively)
> that can be sourced in peoples' ~/.bashrc or ~/.cshrc to automatically Do
> The Right Thing (tm).
> The way this currently works is that configure generates
> $AMBERHOME/ and $AMBERHOME/amber.csh files and prints out a message
> telling users to source these files and giving brief instructions for
> adding it to the shell login.
> The advantage of using a resource script is that we can implement
> additional environmental changes (like PYTHONPATH requirements as our
> Python tools mature) without adding steps to users' install and use
> instructions.
> The updated configure script is present in the master branch now, so please
> try it out and see what you think. Comments are welcome and appreciated.
> Thanks!
> Jason
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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> AMBER-Developers mailing list

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Received on Tue Mar 25 2014 - 09:30:02 PDT
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