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

[Justin A. Lemkul]

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  Upgrading gcc is a good idea; the 4.1.x is quite outdated.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

========================================