I think the PME mesh part is ok and it should be less than 0.5 always.<br><br>Regarding the nodes ask your administrator how many ppn one node have. <br>example <br>suppose if one node has 6 ppn then 12 nodes will have 72ppn which is sufficient to run md.<br>
<br>hope the above explanation helps you.<br><br>Regards<br>Vinoth<br><br><div class="gmail_quote">On Wed, Oct 6, 2010 at 2:13 PM, #ZHAO LINA# <span dir="ltr"><<a href="mailto:ZHAO0139@e.ntu.edu.sg">ZHAO0139@e.ntu.edu.sg</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div>
<div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 13px;">
<div>Hi,<br>
<br>
Estimate for the relative computational load of the PME mesh part: 0.33<br>
<br>
How do I set how many nodes I should use?<br>
<br>
#PBS -l nodes=12:ppn=4<br>
<br>
What if the PME mesh part has different values?<br>
<br>
is it okay? Before I did those kind of very blindly, just based on the most nodes I can use to hopefully run quickly.
<br>
<br>
Thanks and best regards,<br>
<br>
lina<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>