Thanks, Matt and Axel. <br><br><div class="gmail_quote">On Thu, Jan 26, 2012 at 1:12 PM, Axel <span dir="ltr"><<a href="mailto:akoh...@gmail.com">akoh...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im"><br><br>On Thursday, January 26, 2012 2:16:21 AM UTC-5, Chetan Mahajan wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<div><br></div>
<div>Is it scientifically ok to run cp2k on number of cores more than total number of atoms in the system? If ofcourse problem scales well with that many cores, which is perhaps happening in my system </div></blockquote><div>
<br></div></div><div>please keep in mind that for quantum chemistry</div><div>calculations, in the crudest approximation, the</div><div>basic unit of work is an electron, not an atom.</div><div>atoms are for the most part just providing an </div>
<div>"external" field for the electrons to be in.</div><div><br></div><div>axel.</div><div class="im"><div> </div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>Thanks</div><div>Chetan<br clear="all"><div><br></div>-- <br>Chetan V Mahajan<br>PhD candidate, Ganesan Group<br>Department of Chemical Engineering<br>The University of Texas at Austin<br><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Chetan V Mahajan<br>PhD candidate, Ganesan Group<br>Department of Chemical Engineering<br>The University of Texas at Austin<br><br>