[gmx-users] using gromacs with an specific GCC

Justin A. Lemkul jalemkul at vt.edu
Mon Oct 10 19:36:40 CEST 2011

Nathalia Garces wrote:
> Good morning,
> I'm trying to use Scientific Linux 5.5 to run Gromacs 4.5.4. The problem 
> is that the default version of gcc in this distribution is 4.1, which is 
> broken for Gromacs!!
> I can install a newer version of gcc in compatible mode with gcc 4.1, 
> but the last one will still be the default.
> Now, my problem is that I don't know how to specify to Gromacs to use 
> the newer version. I've seen that you can specify which gcc to use while 
> you configure the program, but I found no information of how to specify 
> which compiler to use while running a MD simulation??.. I mean when 
> using mdrun command or even while using every command in Gromacs.

You do not need to specify your gcc after the code is built.


> Thank you for four answer
> Nathalia


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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