[gmx-users] Query to display Gromacs compile time settings?

Michael John Hanby mhanby at uab.edu
Fri Dec 15 23:49:13 CET 2006

Thanks for the scripts, if you don't mind, I'm going to modify them for
my clusters and use them as opposed to continuing the non scripted
approach :-)


-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Stéphane Téletchéa
Sent: Friday, December 15, 2006 12:36 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Query to display Gromacs compile time settings?

Michael John Hanby a écrit :
> Howdy,
> I'm a sysadmin tasked with installing Gromacs on some of our clusters.
> Is there any way I can query an existing Gromacs install to see what 
> options were enabled at compile time? (sort of like laminfo for LAM)?
Not sure if it help you a lot, but i've made two little scripts for 
setting up FFTW and gromacs (see the attached file).

You have only to define path of tarballs, temporary compilations path 
and destination path (on both scripts) and you'll get all parameters

This will ensure you'll get allways the same compilation flags (and 
should be optimal for a Linux-based cluster environment)


Stéphane Téletchéa, PhD.                  http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert                  Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France         Fax : (33) 134 652 901

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