[gmx-users] Installation of gromacs on a cluster with gcc version 4.1.2

Berk Hess gmx3 at hotmail.com
Tue Oct 5 17:28:07 CEST 2010


We had issues with 4.1 series compilers, but we are not longer sure if there really
are issues in 4.1.2 and 4.1.3. I would surely avoid 4.1.0 and 4.1.1.
But we found that one or two issues in Gromacs only showed up with 4.1.2 and 4.1.3,
but there were problems in Gromacs, not gcc.
So we are not 100% sure, but version 4.5.1 probably works fine with gcc 4.1.2.


> Date: Tue, 5 Oct 2010 20:03:41 +0530
> From: rashmi at chem.iitb.ac.in
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Installation of gromacs on a cluster with gcc version	4.1.2
> Hi All,
> I want to install Gromacs 4.5.1 version on a cluster system (high
> performance computing facility) in our institute. I don't have access to
> root and thus, I have to install gromacs in my home directory.
> The problem is that, the cluster has CentOS 5.4 as the operating system
> and the gcc version is 4.1.2.
> Gromacs site says that gcc 4.1.x and above are broken compilers and
> gromacs should not be compiled using them.
> So I plan to install a compatible version of gcc, for eg. gcc-4.0.4, in my
> home directory and then install gromacs 4.5.1 using this compiler. Will
> this be ok?
> I am asking this question because the new gcc i will install will be
> compiled with the so called broken compiler version gcc 4.1.2 (which i
> cannot change). Is this the correct way to ensure that i do not compile
> gromcas with a broken compiler.
> Please do reply. Thanxs in advance.
> Rashmi
> IIT Bombay
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