Re: [AMBER] Workaround for gfortran-4.1.2?

From: Marc Moreau <jebnor.gmail.com>
Date: Wed, 25 Aug 2010 22:23:49 -0600

I don't have any knowledge about doing this on RHEL5. Sorry.

-- Marc

On Wed, Aug 25, 2010 at 1:51 PM, Richard Owczarzy <rowczarzy.idtdna.com> wrote:
> Hello Mark,
>
> I am strugling with the same bug. Could you be more specific about solution for RHEL5? I can install gcc version 4.4.0 using yum packager alongside standard 4.1.2 version. However, new version have executables gcc44, g++44 and gfortran44. How do I modify Amber 11 configure or config.h files to properly use new gcc version? How do I point to correct libraries for gcc version 4.4?
>
> Thank you,
>
> Richard Owczrazy
> Integrated DNA Technologies
>
>
> -----------------------------------------------------------------------------------------------------------
> From: Mark Williamson <mjw.sdsc.edu <mailto:mjw.sdsc.edu?Subject=Re%3A%20%5BAMBER%5D%20Workaround%20for%20gfortran-4.1.2%3F> >
> Date: Tue, 20 Jul 2010 16:51:43 -0700
>
>
> Marc Moreau wrote:
>> Hello all,
>>
>> I am trying to compile against gcc-4.1.2 which includes the buggy
>> gfortran-4.1.2.
>>
>> I'm trying to compile with -O2 instead of the default -O3. Does anyone
>> know of any other things to try, or specific compiler flags that allow
>> a work-around of the buggy section in fortran?
>>
>> I am aware that 4.3.2 and 4.4.x are out, but my system is old ( Centos
>> 4.3 ) which doesn't have RPMS for those compilers. Further, if I
>> upgrade the compiler ( more specifically the libraries ) I need to go
>> back and recompile && regression test all the other MD suites in use.
>> It's a non-trivial number so I really don't want to do that. We
>> expect that we will be getting new Hardware soon which will allow for
>> an upgrade of OS and such, then I can roll the old hardware to the new
>> system. But that is later. For now, upgrade is not an option.
>>
>>
>> -- Marc
>>
>
> Hi Marc,
>
> I've hit this frustrating issue in the past with RHEL4 (which
> essentially is what CentOS4 cloned). There is a RPM based solution
> within RHEL5 and CentOS5, but I also had upgrade constraints here.
>
> My solution for RHEL4 was to compile the 4.4 gcc compiler from scratch
> and then use it to build AMBER. I've written a howto on this and you can
> find it at:
>
> http://www.wmd-lab.org/mjw/howtos/compiling_gcc_4_4_4_under_RHEL4.txt
>
> It works rather well for me.
>
>
> --
> Mark Williamson, Post Doc
> Walker Molecular Dynamics Group
> Room 395E
> San Diego Supercomputer Center
> 9500 Gilman Drive
> La Jolla, CA 92093-0505
> Email:  mjw at sdsc.edu
> Office: 858-246-0827
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Received on Wed Aug 25 2010 - 21:30:04 PDT
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