[gmx-users] gromacs 4.5.3 and GCC 4.1.x
szilard.pall at cbr.su.se
Sun Nov 27 18:56:32 CET 2011
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
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.
On Thu, Nov 24, 2011 at 12:58 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Efrat Exlrod wrote:
>> 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
>> 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
>> 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.
>> 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
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