Re: [apbs-users] iapbs installation

[Monson, K. E <Kyl...@pn...>]

Follow the link at the very bottom of this email for info on how you can do that.

From: Michael Werner [mailto:we...@uc...]
Sent: December 07, 2012 08:33
To: Miguel Ortiz Lombardía
Cc: AMBER Mailing List; apb...@li...; Robert Konecny
Subject: Re: [apbs-users] iapbs installation

Is there anyway I can be removed from this list please?

-Michael
On Fri, Dec 7, 2012 at 3:39 AM, Miguel Ortiz Lombardía <mig...@af...<mailto:mig...@af...>> wrote:
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:mig...@af...<mailto:mig...@af...>
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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