<div dir="ltr">On Wed, Aug 31, 2016 at 10:33 PM, Ilya Ryabinkin <span dir="ltr"><<a target="_blank" href="mailto:igryabinkin@gmail.com">igryabinkin@gmail.com</a>></span> wrote:<br><div class="gmail_extra"><div class="gmail_quote"><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote">So, the bottom line: ZGEMM and MATMUL should give the same, right?<br></blockquote><div><br>If properly used, yes, they should give the same results. <br><br></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote">
> S is not distributed: CALL calbec( npw, evcold, evc, S ) computes<br>
> S(ibnd,jbnd) = \sum_{i=1}^npw evcold^*(i,ibnd) evc(i,jbnd)<br></blockquote><div><br></div><div>... summed over all processors, of course<br><br></div><div>Paolo<br> <br></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote">
><br>
> Paolo<br>
><br>
> On Wed, Aug 31, 2016 at 9:54 PM, Ilya Ryabinkin <<a href="mailto:igryabinkin@gmail.com">igryabinkin@gmail.com</a>><br>
> wrote:<br>
>><br>
>> > If the matrix S is not distributed (and if you have a copy of it on each<br>
>> > processor), MATMUL (evc, S) will be distributed exactly in the same way<br>
>> > as<br>
>> > evc<br>
>><br>
>> How do I know if it is distributed? I got it through<br>
>><br>
>> CALL calbec( npw, evcold, evc, S )<br>
>><br>
>> --<br>
>> I.<br>
>><br>
>> ><br>
>> > Paol<br>
>> ><br>
>> > On Wed, Aug 31, 2016 at 9:16 PM, Ilya Ryabinkin <<a href="mailto:igryabinkin@gmail.com">igryabinkin@gmail.com</a>><br>
>> > wrote:<br>
>> >><br>
>> >> Colleagues:<br>
>> >> I'm wondering what should I use to get the matrix product evc*S, where<br>
>> >> evc = evc(npw, nbnd)<br>
>> >> is a collection of MOs and<br>
>> >> S = S(nbnd, nbnd)<br>
>> >> if my code is executed on several MPI nodes?<br>
>> >><br>
>> >> I see that for for nproc >1<br>
>> >><br>
>> >> npw is actually npw/nproc, which brings a question what is happening<br>
>> >> in the MATMUL(evc, S)<br>
>> >><br>
>> >><br>
>> >> Ilya<br>
>> >><br>
>> >> --<br>
>> >> ******************************<wbr>*************************<br>
>> >> Ilya Ryabinkin<br>
>> >> Postdoctoral Scholar<br>
>> >> Physical and Environmental Sciences<br>
>> >> University of Toronto Scarborough<br>
>> >> <a target="_blank" rel="noreferrer" href="http://www.utsc.utoronto.ca/%7Eaizmaylov/Members.html">http://www.utsc.utoronto.ca/~<wbr>aizmaylov/Members.html</a><br>
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>> ><br>
>> ><br>
>> ><br>
>> ><br>
>> > --<br>
>> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>> > Phone <a value="+390432558216" href="tel:%2B39-0432-558216">+39-0432-558216</a>, fax <a value="+390432558222" href="tel:%2B39-0432-558222">+39-0432-558222</a><br>
>> ><br>
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>><br>
>><br>
>><br>
>> --<br>
>> ******************************<wbr>*************************<br>
>> Ilya Ryabinkin<br>
>> Postdoctoral Scholar<br>
>> Physical and Environmental Sciences<br>
>> University of Toronto Scarborough<br>
>> <a target="_blank" rel="noreferrer" href="http://www.utsc.utoronto.ca/%7Eaizmaylov/Members.html">http://www.utsc.utoronto.ca/~<wbr>aizmaylov/Members.html</a><br>
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><br>
><br>
><br>
<span class="gmail-HOEnZb"><font color="#888888">><br>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone <a value="+390432558216" href="tel:%2B39-0432-558216">+39-0432-558216</a>, fax <a value="+390432558222" href="tel:%2B39-0432-558222">+39-0432-558222</a><br>
><br>
><br>
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<br>
<br>
<br>
--<br>
******************************<wbr>*************************<br>
Ilya Ryabinkin<br>
Postdoctoral Scholar<br>
Physical and Environmental Sciences<br>
University of Toronto Scarborough<br>
<a target="_blank" rel="noreferrer" href="http://www.utsc.utoronto.ca/%7Eaizmaylov/Members.html">http://www.utsc.utoronto.ca/~<wbr>aizmaylov/Members.html</a><br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div></div>