[gmx-users] gromacs 4.5.3 and GCC 4.1.x

[Szilárd Páll]

Hi,

I don't remember any incident related to tools crashing, but I do
recall a problem which initially was attributed to a known gcc 4.1 bug
(http://redmine.gromacs.org/issues/431), but it turned out to be a GB
bug.

However, knowing that there is such a nasty bug in gcc 4.1, we thought
it's better to discourage this compiler version.

Moreover, with gcc 4.1 you are wasting a serious amount of performance
compared to 4.5 or 4.6.

Cheers,
--
Szilárd



On Thu, Nov 24, 2011 at 12:58 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
>
> Efrat Exlrod wrote:
>>
>> Hi,
>>
>>
>> I want to install standard gromacs 4.5.5 on a new linux machine, prior to
>> installing GPU accelerated gromacs. Looking at the installation instructions
>> I see you recommend not to use GCC 4.1.x series of compilers.
>>
>>
>> A year ago I have installed gromacs 4.5.3 and I don't recall seeing the
>> recommendation of not using the GCC 4.1.x compilers. The gcc version of
>
> The warning about the gcc compilers has been on the website for several
> years.
>
>> the computer on which I installed is:
>> /usr/bin/gcc -v ==> /u/gcc version 4.1.2 20080704 (Red Hat 4.1.2-51).
>>
>>
>> Is there also a problem with gromacs 4.5.3 and GCC 4.1.x? Was I supposed
>> to have trouble installing or running?
>>
>
> As I recall, the bug was in gcc and it led to various random failures of
> different tools.  Perhaps others with more knowledge of the compilers
> themselves can comment.  Upgrading gcc is a good idea; the 4.1.x is quite
> outdated.
>
>> Is it possible I was able to compile and run but I can't rely on the
>> results I got?
>>
>
> Possible.  More likely you would get random instability rather than some
> hidden inaccuracy.
>
> -Justin
>
>>
>> Thanks, Efrat
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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