[gmx-users] GROMACS installation query

Carsten Kutzner ckutzne at gwdg.de
Wed Feb 23 09:58:09 CET 2011

On Feb 23, 2011, at 6:16 AM, Tom Dupree wrote:

> Greetings all,
> I am new to Linux and wish to confirm  some facts before I press on with the installation.
> In the installation guide, http://www.gromacs.org/Downloads/Installation_Instructions
> There is a line saying  “...Where assembly loops are in use, GROMACS performance is largely independent of the compiler used. However the GCC 4.1.x series of compilers are broken for GROMACS, and these are provided with some commodity Linux clusters. Do not use these compilers!...”
> Firstly I assume this still applies to GROMACS version 4.5 and not just to earlier ones. (Confirm/deny?)
To my knowledge there are no workarounds for gcc 4.1.x compiler bugs in the newer Gromacs

> Secondly I read this as GCC 4.2.x and greater should be fine. (confirm/deny?)
Yes. You could also use the Intel compiler which will typically give you one or two percent
extra performance. But do not expect too much.


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