<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Very good Axel,<DIV><BR class="khtml-block-placeholder"></DIV><DIV>let me point the situation:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>there's a keyword RS_GRID in the EWALD section (both in MM and DFT) but that one affects only the EWALD calculations.</DIV><DIV>In particular EWALD in MM should be quite clear.. EWALD in DFT is used for DFTB.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>the other place where there's a RS_GRID keyword is in the &QS section and this should affect the memory in your case.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>if you use RS_GRID in the EWALD, it is properly parsed but has no effect on your GPW calculation.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Teo</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR><DIV><DIV>On 11 Sep 2007, at 18:24, Axel wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">i can confirm this on x86_64 using intel 10, OpenMPI, and MKL.</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">i tested with FIST. i noticed, however, that there are two entries</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">for ewald one in /FORCE_EVAL/DFT/POISSON/EWALD and one in</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">/FORCE_EVAL/MM/POISSON/EWALD and both claim to be applicable only</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">to classical atoms. it would be nice if somebody could clarify this.</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><BR></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">out of the three EWALD options, SPME (which i have been using already)</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">seems to be the least memory hungry followed by plain EWALD and PME.</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><BR></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">what strikes me odd, is that in the communication summary, there are</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">the exact same number of calls to the MP_xxx subroutines in both</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">cases.</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">i would have expected that in the distributed case, there is a</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">(slightly?)</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">different communication pattern as with replicated. could it be, that</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">the flag is not correctly handed down? it appears in the restart</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">files,</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">so i assume it is parsed ok.</FONT></P> </BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>