<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
On 23/09/2011 10:19 AM, Víctor Bahamonde wrote:
<blockquote cite="mid:SNT120-W2878A0E4F964B6A27EDD99AA0F0@phx.gbl"
type="cite">
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style>
<div dir="ltr">
Hello gmx users
<div><br>
</div>
<div>I have a question related to gromacs compilation</div>
<div>in the same machine, are there any difference in the
result of MD when I compile the same version of gromacs but
with diferent version of gcc?</div>
</div>
</blockquote>
<br>
Yes, MD systems are chaotic. The tiniest differences in the
executable will cause trajectories from the same starting point to
diverge. They're sampling the same ensemble, i.e. within the limits
of the model being used, but they don't necessarily reproduce each
other.<br>
<br>
<blockquote cite="mid:SNT120-W2878A0E4F964B6A27EDD99AA0F0@phx.gbl"
type="cite">
<div dir="ltr">
<div>also, gcc 4.1.x still broken?</div>
</div>
</blockquote>
<br>
It is thought that some 4.1.x version is broken for GROMACS.<br>
<br>
Mark<br>
<br>
<blockquote cite="mid:SNT120-W2878A0E4F964B6A27EDD99AA0F0@phx.gbl"
type="cite">
<div dir="ltr">
<div>I use Debian 5 and Debian 6 on amd phenom II quad core.</div>
<div><br>
</div>
<div>Thanks in advance.<br>
<br>
<i>Víctor E. Bahamonde Padilla<br>
Laboratorio de Fisicoquímica Molecular<br>
Departamento de Química<br>
Facultad de Ciencias<br>
Universidad de Chile<br>
Phone: 562-978-7443<br>
<a class="moz-txt-link-abbreviated" href="mailto:veduardo@ug.uchile.cl">veduardo@ug.uchile.cl</a></i><br>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
</blockquote>
<br>
</body>
</html>