Thanks for your reply<br>I dont understand "step number
is at least as large as nstlist". can you some explain?<br>Furthermore, if the file
system doesnt write the buffer to the destination screen/file, then does that mean <span id="result_box" class="short_text" lang="en"><span class="hps">there is a problem? </span></span>for example<br>if it shows as the following:<br>
15000000 steps, 30000.0 ps.<br><br><div class="gmail_quote">2011/10/19 Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div bgcolor="#FFFFFF" text="#000000"><div class="im">
On 19/10/2011 5:04 PM, ahmet yıldırım wrote:
<blockquote type="cite">For example;<br>
<br>
grompp -f run.mdp -p topol.top -c pr.gro -n index.ndx -o run.tpr<br>
mdrun -v -deffnm run<br>
<br>
...<br>
15000000 steps, 30000.0 ps.<br>
step 100, will finish Sun Nov 27 19:11:00 2011<br>
<br>
Sometimes it shows as the following:<br>
15000000 steps, 30000.0 ps.<br>
That is, there is not "will finish Sun Nov 27 19:11:00 2011"
sentence <br>
</blockquote>
<br></div>
It only writes it when certain conditions are true (e.g. step number
is at least as large as nstlist), and it only appears when the file
system decides to write the buffer to the destination screen/file.<br><font color="#888888">
<br>
Mark</font><div><div></div><div class="h5"><br>
<br>
<blockquote type="cite"><br>
<br>
<div class="gmail_quote">2011/10/19 Emanuel Birru <span dir="ltr"><<a href="mailto:Emanuel.Birru@monash.edu" target="_blank">Emanuel.Birru@monash.edu</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You can get
them in the log file. (At the bottom)<br>
<br>
Cheers,<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
=========================================================<br>
Emanuel Birru<br>
PhD Candidate<br>
<br>
Faculty of Pharmacy and Pharmaceutical Sciences<br>
Monash University (Parkville Campus)<br>
381 Royal Parade, Parkville<br>
Victoria 3052, Australia<br>
<br>
Tel: Int <a href="tel:%2B%2061%203%209903%209187" value="+61399039187" target="_blank">+
61 3 9903 9187</a><br>
E-mail: <a href="mailto:emanuel.birru@monash.edu" target="_blank">emanuel.birru@monash.edu</a><br>
<a href="http://www.pharm.monash.edu.au" target="_blank">www.pharm.monash.edu.au</a><br>
<div><br>
-----Original Message-----<br>
From: <a href="mailto:gmx-users-bounces@gromacs.org" target="_blank">gmx-users-bounces@gromacs.org</a>
[mailto:<a href="mailto:gmx-users-bounces@gromacs.org" target="_blank">gmx-users-bounces@gromacs.org</a>]
On Behalf Of Mark Abraham<br>
Sent: Wednesday, 19 October 2011 3:08 PM<br>
To: Discussion list for GROMACS users<br>
Subject: Re: [gmx-users] calculation time<br>
<br>
On 19/10/2011 5:26 AM, ahmet yıldırım wrote:<br>
</div>
<div>> Dear users,<br>
><br>
> Sometimes, in the end ( in production simulation),
Gromacs doesn't<br>
> show calculation/finish time on screen, why? How can we
show it?<br>
<br>
</div>
<div>
<div>I don't know what you mean.<br>
<br>
Mark<br>
--<br>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
Ahmet YILDIRIM<br>
<br>
<fieldset></fieldset>
<br>
</blockquote>
<br>
</div></div></div>
<br>--<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br></blockquote></div><br><br clear="all"><br>-- <br>Ahmet YILDIRIM<br>