Re: [AMBER-Developers] Compilation of AMBER Tools

From: David A. Case <>
Date: Thu, 9 Jun 2011 13:29:16 -0400

On Thu, Jun 09, 2011, Andreas Goetz wrote:
> Using allocatable data types in a user defined data type is only
> available since F2003. Pointers have to be used for F90. This is a bit
> of a pain because it's easy to introduce memory leaks, but there's no
> way around it. Before allocating memory for a pointer, you should always
> check whether it is already associated.

I guess the real question is: are we ready to say that Amber requires at least
some of the F2003 features? (It is now 2011, at least according to the
calendar program on my iPad....)

For gcc, version 4.1.2 (spring 2007) is more than four years old, and has some
bugs that bite Amber unrelated to the F2003 change. Version 4.4 (from summer
2009) seems fine; don't know about the 4.2 or 4.3 releases.

For Intel, I'm not sure what the earliest version would be that would accept
allocatables inside a struct. Does anyone have info here?

Also not sure about PGI, etc. I guess now we have to worry about Windows
compilers as well (not for sander, but for pmemd, and having a common coding
requirement is probably advisable).

A salutary effect of specifying minimum requirements would be to limit the
number of compiler versions we are claiming to support. The downside is that
there are probably still lots of 4.1.2 installations out there. But can't
most such users type 'sudo apt-get install gcc44' (and maybe gcc_select)?
Comments on what is best here are hereby solicted.


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Received on Thu Jun 09 2011 - 10:30:05 PDT
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