<div dir="ltr"><br><br><div class="gmail_quote">On Tue, Jul 22, 2008 at 12:33 AM, David van der Spoel <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="Ih2E3d">Roland Schulz wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi,<br>
<br>
now I get:<br>
The maximum allowed number of cells is: X 0 Y 0 Z 5<br>
<br>
Both with or without dlb. The system dimensions are the same in all three dimensions.<br>
<br>
With the old binary it still works without dlb.<br>
I was using an old version of grompp but also with a current grompp I get this error.<br>
<br>
Could you send me your working tpr file? I would like to check whether it is the input system our the different compilation/platform.<br>
<br>
Because this is not only with this input<br>
<br>
</blockquote></div>
Did you run the test set?<br>
Anything other out of the ordinary with your installation? (e.g. your own FFT routines :)).</blockquote><div><br>Sorry for making the thread confusing by replying to myself. <br><br>The
error: "The maximum allowed number of cells is: X 0 Y 0 Z 5" must have
been caused by a bad build. I couldn't reproduce it after rebuilding
again.<br>
<br>The error: "The X-size (0.000000) times" seems to be caused by PGI 7.1.6, because PGI 7.2 and Gcc produce correct results.<br><br>My FFT isn't integrated yet ;-). (waiting on the PME refactoring by Erik)<br>
<font color="#888888"><br>
Roland</font><br><br> </div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br><font color="#888888">
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="mailto:spoel@gromacs.org" target="_blank">spoel@gromacs.org</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a></font><div>
<div></div><div class="Wj3C7c"><br>
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