<html dir="ltr">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
</head>
<body ocsi="0" fpstyle="1">
<div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 13px;">
<div style="">Thanks loads! That helps loads! <br>
<br>
Natalie <br>
</div>
<div><br>
<div style="font-family: Tahoma; font-size: 13px;"><br>
------------------------------------------------<br>
<span style="font-weight: bold;">Natalie Stephenson, B.Sc</span><br style="font-weight: bold;">
<span style="font-weight: bold;">PhD Research Associate</span><br>
<br>
Manchester Interdisciplinary Biocentre<br>
131 Princess Street<br>
Manchester<br>
M1 7DN<br>
x65816<br>
------------------------------------------------
<div style="font-family: Tahoma; font-size: 13px;"></div>
</div>
</div>
<div style="font-family: Times New Roman; color: rgb(0, 0, 0); font-size: 16px;">
<hr tabindex="-1">
<div style="direction: ltr;" id="divRpF48288"><font size="2" color="#000000" face="Tahoma"><b>From:</b> gmx-users-bounces@gromacs.org [gmx-users-bounces@gromacs.org] on behalf of Mark Abraham [mark.abraham@anu.edu.au]<br>
<b>Sent:</b> 20 May 2011 10:34<br>
<b>To:</b> Discussion list for GROMACS users<br>
<b>Subject:</b> Re: [gmx-users] Specify run time<br>
</font><br>
</div>
<div></div>
<div><br>
<br>
<span>On 20/05/11, <b class="name">Natalie Stephenson </b><Natalie.Stephenson@postgrad.manchester.ac.uk> wrote:</span>
<blockquote class="iwcQuote" type="cite" style="border-left: 1px solid rgb(0, 0, 255); padding-left: 13px; margin-left: 0pt;">
<div class="mimepart text html"><span dir="ltr">
<p><style id="owaParaStyle" type="text/css">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
BODY {direction: ltr;font-family: Tahoma;color: #000000;font-size: 13px;}P {margin-top:0;margin-bottom:0;}</style>
<table>
<tbody>
<tr>
<td>
<p></p>
<div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 13px;">
<div style="">Hi All,<br>
<br>
I was just wondering if anyone knew whether it was possible to tell Gromacs to run for a few hours, dump all the intermediate results and then exit. I was hoping to be able to use the checkpoint function to run the simulation for a bit, checkpoint it, exit
then restart. Is this possible?</div>
</div>
</td>
</tr>
</tbody>
</table>
</p>
</span></div>
</blockquote>
<br>
GROMACS writes results progressively, so either choose a number of steps that will be suitable, or use mdrun -maxh. Then use the checkpoint to restart, per the restart instructions on the webpage<br>
<br>
Mark
<blockquote class="iwcQuote" type="cite" style="border-left: 1px solid rgb(0, 0, 255); padding-left: 13px; margin-left: 0pt;">
<div class="mimepart text html"><span dir="ltr">
<p>
<table>
<tbody>
<tr>
<td><br>
</td>
</tr>
</tbody>
</table>
</p>
</span></div>
</blockquote>
</div>
</div>
</div>
</body>
</html>