Re: [AMBER] iapbs installation

From: Miguel Ortiz Lombardía <miguel.ortiz-lombardia.afmb.univ-mrs.fr>
Date: Fri, 07 Dec 2012 10:39:12 +0100

Hi Robert,

You are absolutely right concerning compilers. Even if the intel
compilers are "gcc compatible", they are so with gcc 4.2.1 and not with
gcc 4.6.2, which I was using. To make sure I do not fall in runtime
errors due to incompatibilities, I have recompiled the whole thing with
the intel compilers (icc version 12.1.6 (gcc version 4.2.1 compatibility))

The only changes required are at the configure steps:

CC=icc CXX=icpc FC=ifort F77=ifort ./configure (...)

I can confirm that this also succeeds compiling APBS / iAPBS / sander.APBS.

Thanks!

--
Miguel Ortiz Lombardía
Architecture et Fonction des Macromolécules Biologiques (UMR7257)
CNRS, Aix-Marseille Université
Case 932, 163 Avenue de Luminy, 13288 Marseille cedex 9, France
Tel: +33(0) 491 82 55 93
Fax: +33(0) 491 26 67 20
mailto:miguel.ortiz-lombardia.afmb.univ-mrs.fr
http://www.afmb.univ-mrs.fr/Miguel-Ortiz-Lombardia
Le 06/12/12 21:28, Robert Konecny a écrit :
> Hi Miguel,
> 
> that's a good news. I'm a bit surprised that your compilation succeeded 
> since it seems like you are using GNU compilers for APBS and iAPBS 
> compilation and then the Intel compilers for Amber. In my experience 
> compiler mixing rarely works.
> 
(...)
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Received on Fri Dec 07 2012 - 02:00:02 PST