<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv=Content-Type content="text/html; charset=us-ascii">
<meta name=Generator content="Microsoft Word 12 (filtered medium)">
<style>
<!--
/* Font Definitions */
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri","sans-serif";}
h2
{mso-style-priority:9;
mso-style-link:"Heading 2 Char";
mso-margin-top-alt:auto;
margin-right:0in;
mso-margin-bottom-alt:auto;
margin-left:0in;
font-size:18.0pt;
font-family:"Times New Roman","serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Calibri","sans-serif";
color:windowtext;}
span.Heading2Char
{mso-style-name:"Heading 2 Char";
mso-style-priority:9;
mso-style-link:"Heading 2";
font-family:"Times New Roman","serif";
font-weight:bold;}
span.m1
{mso-style-name:m1;
color:#666666;}
.MsoChpDefault
{mso-style-type:export-only;}
@page Section1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.Section1
{page:Section1;}
-->
</style>
<!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang=EN-US link=blue vlink=purple>
<div class=Section1>
<p class=MsoNormal>Hi,<o:p></o:p></p>
<p class=MsoNormal> I've built and installed gromacs-3.3.3. At the
end of the install, it suggests that I "make tests".<o:p></o:p></p>
<p class=MsoNormal> I do this, and find out that I need to install
gmxtest. At the Gromacs site, under downloads, I see only the
gmxtest-3.3.2.tgz file (under the "Test Set" menu item).<o:p></o:p></p>
<p class=MsoNormal> When I try using it, it becomes apparent(?) that the
3.3.2 tests are not set up to work with gromacs-3.3.3. It fails with the error:<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>No topol.tpr file in angles1. grompp failed (and
others). <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>A search through the gmxtest-3.3.2 (directory and tar) shows
no topol.tpr file.<o:p></o:p></p>
<p class=MsoNormal>Google shows a reference to gmxtest-3.3.3.tgz in the
wiki.gromacs.org:<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:12.0pt;
font-family:"Arial","sans-serif";color:black;font-weight:normal'><a
href="http://wiki.gromacs.org/index.php/Test-set"><span style='font-family:
"Times New Roman","serif"'>Test-set - wiki.gromacs.org</span></a><o:p></o:p></span></h2>
<p class=MsoNormal><span class=m1><span style='font-size:10.0pt;font-family:
"Arial","sans-serif"'>- 2 visits - 12:22pm</span></span><span style='font-family:
"Arial","sans-serif";color:black'> </span><span style='font-size:12.0pt;
font-family:"Arial","sans-serif";color:black'><o:p></o:p></span></p>
<table class=MsoNormalTable border=0 cellspacing=0 cellpadding=0>
<tr>
<td width=544 style='width:408.0pt;padding:0in 0in 0in 0in'>
<div>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:black'>gmxtest-3.3.2.tgz · <b>gmxtest-3.3.3</b>.tgz. You can
also get the test through the CVS interface. See the CVS_Howto for more
information. Then: cvs co gmxtest <b>...</b><o:p></o:p></span></p>
</div>
</td>
</tr>
</table>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>But I cannot get into the wiki.gromacs.org site.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>1.) Is the wiki.gromacs.org site down, moved or removed?<o:p></o:p></p>
<p class=MsoNormal>2.) Does anybody know the link to gmxtest-3.3.3.tgz?<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Would it be reasonable to include the test set with the
gromacs distribution tar? (I guess they are separated because of the
large size for the tests, 8MB?)<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Thanks,<o:p></o:p></p>
<p class=MsoNormal>Kent<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif"'>Kent
Milfeld</span><span style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif"'>Texas
Advanced Computing Center (TACC), <a href="http://www.tacc.utexas.edu"><span
style='color:blue'>www.tacc.utexas.edu</span></a></span><span style='font-size:
12.0pt;font-family:"Times New Roman","serif"'><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif"'>The
University of Texas -- </span><i><span style='font-size:10.0pt;font-family:
"Arial","sans-serif"'>What Starts Here Changes The World</span></i><o:p></o:p></p>
</div>
</body>
</html>