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On 19/10/2011 5:04 PM, ahmet yıldırım wrote:
<blockquote
cite="mid:CAKVtM2uiVq7+Sv-o9OcPk0JotrucrdfKiLkJKGTaxQnOdWLvYw@mail.gmail.com"
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>
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>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAKVtM2uiVq7+Sv-o9OcPk0JotrucrdfKiLkJKGTaxQnOdWLvYw@mail.gmail.com"
type="cite"><br>
<br>
<div class="gmail_quote">2011/10/19 Emanuel Birru <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:Emanuel.Birru@monash.edu">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 moz-do-not-send="true"
href="tel:%2B%2061%203%209903%209187" value="+61399039187">+
61 3 9903 9187</a><br>
E-mail: <a moz-do-not-send="true"
href="mailto:emanuel.birru@monash.edu">emanuel.birru@monash.edu</a><br>
<a moz-do-not-send="true"
href="http://www.pharm.monash.edu.au" target="_blank">www.pharm.monash.edu.au</a><br>
<div class="im"><br>
-----Original Message-----<br>
From: <a moz-do-not-send="true"
href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a>
[mailto:<a moz-do-not-send="true"
href="mailto:gmx-users-bounces@gromacs.org">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 class="im">> 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 class="h5">I don't know what you mean.<br>
<br>
Mark<br>
--<br>
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<br>
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href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
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before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
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Can't post? Read <a moz-do-not-send="true"
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
Ahmet YILDIRIM<br>
<br>
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</blockquote>
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