[gmx-users] single precision to double precision version

Oliver Stueker ostueker at gmail.com
Wed Oct 10 03:52:25 CEST 2012

On Tue, Oct 9, 2012 at 12:07 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 10/9/12 12:21 PM, Ali Alizadeh wrote:
>> Dear All users
>> How to convert my single precision version of gromacs to double precision?
>> Is it possible?
> You don't; you re-install Gromacs with the desired precision.  Note that
> single- and double-precision installations can exist side-by-side with
> proper suffixes (default _d) on the executables and libraries.
>> Can i do it by apt get command in ubuntu version?
> It looks to me like the only version available is single-precision but
> perhaps someone else who uses them regularly can tell.  I do all my
> installations from source.
> -Justin

The gromacs packages that come with Ubuntu contain both single and
double-precision binaries, with the latter ones having the usual _d suffix.

I have checked that on Ubuntu 10.04 Lucid Lynx (gromacs 4.0.7) and
Ubuntu 12.04 Precise Pangolin (gromacs 4.5.5).


$ g_luck_d -c
                         :-)  G  R  O  M  A  C  S  (-:

                      GROup of MAchos and Cynical Suckers

                            :-)  VERSION 4.5.5  (-:

        Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,
      Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra,
        Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff,
           Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz,
                Michael Shirts, Alfons Sijbers, Peter Tieleman,

               Berk Hess, David van der Spoel, and Erik Lindahl.

       Copyright (c) 1991-2000, University of Groningen, The Netherlands.
            Copyright (c) 2001-2010, The GROMACS development team at
        Uppsala University & The Royal Institute of Technology, Sweden.
            check out http://www.gromacs.org for more information.

         This program is free software; you can redistribute it and/or
          modify it under the terms of the GNU General Public License
         as published by the Free Software Foundation; either version 2
             of the License, or (at your option) any later version.

                     :-)  g_luck_d (double precision)  (-:

gcq#91: "I Can't Shake It" (Dinosaur Jr)

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