[gmx-users] Re: stepsize too small: help to solve problem in GROMACS installation

Anna Marabotti anna.marabotti at isa.cnr.it
Thu May 27 08:52:22 CEST 2010

Dear Justin, dear all,
sorry for not having seen the warning before asking the question about
compilers (just a little justification, however: the warning appears only on
the Download page, not on the Installation page; I went directly to the
installation page and I did not notice it).

The only other possibility we have is to try compiling GROMACS with gcc-442
compiler. This time I checked more carefully (at least, I hope so!) on the
site and it seems to me that no problems are reported. For your experience,
is it a good choice or we can expect other problems? In this last case, what
do you suggest as the best compiler for Gromacs?

Thank you again and best regards.

Message: 1
Date: Wed, 26 May 2010 07:05:50 -0400
From: "Justin A. Lemkul" <jalemkul at vt.edu>
Subject: Re: [gmx-users] stepsize too small: help to solve problem in
	GROMACS	installation
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <4BFD008E.1000507 at vt.edu>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

Assuming that "gcc-412" implies that the compiler is gcc-4.1.2, then you
take note of the big, bold warning on the Gromacs Downloads page:

"WARNING: do not use the gcc 4.1.x set of compilers. They are broken. These 
compilers come with recent Linux distrubutions like Fedora 5/6 etc."



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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