Re: [AMBER-Developers] [AMBER] ambertools.1.5 installation errors on Linux

From: Ben Roberts <ben.roberts.geek.nz>
Date: Mon, 20 Jun 2011 14:37:27 -0400

Hi Dave,

On 20/6/2011, at 7:57 a.m., David A Case wrote:

> On Mon, Jun 20, 2011, Francesco Pietra wrote:
>
>> I am trying to install ambertools.1.5 (Debian GNU-Linux amd64 wheezy,
>> gcc 4.6.1; gfortran 4.6.1 ) in a separate folder, to be followed by
>> installation of ambertools.1.2/amber.10.
>>
>> ./configure gnu
>>
>> external idec,random
>> 1
>> Error: Return type mismatch of function 'random' at (1) (REAL(8)/REAL(4))
>> _amg1r5.f:3029.45:
>
> Thanks for the report. There are lots of problems with the amg1r5.f file.
> Basically, someone (not sure if it was an Amber developer or not, but it looks
> like it) added "implicit double precision" flags in lots of places, but many
> of the functions are still labelled "real function cgeps", etc. Apparently,
> this sort of thing hasn't caused compiler errors before gfortran 4.6.1, but
> seems clearly wrong; it's not clear how what should be happening, or how this
> code gives correct answers. (Compiling with -Wall and gfortran 4.4.5 doesn't
> show any of the problems that gfortran 4.6.1 seems to find, so it looks like
> the behavior of gfortran has changed(?).
>
> Also, the "random" function may conflict with intrinsics, and the code for
> it is god-awful (a technical term you can find in advanced treatises).
>
> I'm cc-ing this to the developers list and the Irvine people, since I don't
> understand how this part of the code works. I don't have any immediate
> workaround, other than trying an older compiler. I'll set up gcc 4.6 on my
> machine and run some tests. Of course, the whole thing may be related to
> something different than the gfortran version, but it still looks to be like
> the code is wrong.

As a parenthetical note, when I was last mucking around in the remove-warnings branch (which I'm still intending to work on, but have been preoccupied with other projects lately), amg1r5 was what I was working on. There's scope for a lot of improvement there, shall we say. I think I was last working on explicit declarations and so forth. It's not done yet, though.

Even while typing this email, I just tried to merge master into remove-warnings, and found a conflict. So someone else must have modified it in the master branch. I wonder if that has to do with what Francesco's been seeing?

Cheers,
Ben


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Received on Mon Jun 20 2011 - 12:00:03 PDT
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