PAUL NEWMAN wrote:<br>
> Dear all:<br>
> I made a simulation about a polyelectrolyte with some ions, it runs ok<br>
> when I use cut-off for both Wdv and Coulomb. However I get the following<br>
> error when I change it to PME. I attache my mdp file . Could someone<br>
> help me to find what it's wrong in my file?. Thanks in advance.<br>
> -------------------------------------------------------<br>
<div id="mb_0">> Program mdrun, VERSION 3.3.1<br>> Source code file: fftgrid.c, line: 75<br>><br>> Fatal error:<br>> Failed to allocated u bytes of aligned memory.<br>> -------------------------------------------------------
<br><br>
CARSTEN wrote:<br>
>How big is your system (number of atoms)? Seems there is not enough<br>>memory to initialise the pme grid. On how many CPUs and on how many<br>>nodes do you run?<br>>Carsten</div>
<br>
Thanks Carsten for replying so fast. In my simulation I consider a
single polyelectrolyte chain consisting of 50 charged beads of valency
-1 with 50 oppositely charged counterions of same valency so my
system is 100 atoms. My box simulation is 400 nm x 400 nm x 400
nm and the polyelectrolyte length is 100 nm. I'm runnig in a
single processor. I think my system is small, isn't it? <br>
I can send you all my files if you want. A<font size="-1">ny suggestion would be highly appreciated and thanks in advance.<br>
<br>
</font>Cheers, <br> <br>Paul <br>National Tsing Hua University (ÇåÈA´óŒW)<br><br>ÖxÖxÄãµÄŽÍæ<br>I appreciate your help. Thanks!<br>Os agradezco la ayuda. Gracias!<br><br>