<html> <head> <meta content="text/html; charset=utf-8" http-equiv="Content-Type"> </head> <body bgcolor="#FFFFFF" text="#000000"> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <p class="MsoNormal"><span style="mso-ansi-language:EN-GB" lang="EN-GB">Thank you Iain,<o:p></o:p></span></p> <p class="MsoNormal"><span style="mso-ansi-language:EN-GB" lang="EN-GB">I will try to use your suggestions. <o:p></o:p></span></p> <p class="MsoNormal"><span style="mso-ansi-language:EN-GB" lang="EN-GB">Dariusz<o:p></o:p></span></p> <meta name="ProgId" content="Word.Document"> <meta name="Generator" content="Microsoft Word 12"> <meta name="Originator" content="Microsoft Word 12"> <link rel="File-List" href="file:///C:%5CUsers%5Cpogo%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_filelist.xml"> <link rel="themeData" href="file:///C:%5CUsers%5Cpogo%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_themedata.thmx"> <link rel="colorSchemeMapping" href="file:///C:%5CUsers%5Cpogo%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml">  <style>  </style><br> <br> <div class="moz-cite-prefix">On 2016-02-29 09:43, Iain Bethune wrote:<br> </div> <blockquote cite="mid:3BDB7461-B1C3-47...@epcc.ed.ac.uk" type="cite"> <pre wrap="">Hi Dariusz, If you just want to use multi-core CPUs then an easy way to get started is to compile yourself an OpenMP (cp2k.ssmp) binary. Basically all you need to do is all the -fopenmp flag to the compiler and linker, and link thread-aware versions of libraries e.g. FFTW. There are examples in the cp2k/arch directory. If you want to have an MPI parallel version (cp2k.popt), then you need to have an MPI library, Scalapack/BLACS libraries available. Add -D__parallel and -D__SCALAPACK to your DFLAGS, set FC and LD to your mpi compiler/wrapper (usually called mpif90), and add the scalapack library to LIBS. Exactly what is needed depends on what MPI you have installed. OpenMPI and MPICH are commonly used, if you have something else on Windows you might be a bit on your own, sorry! Finally, it’s worth saying that even once you get your binary, be sure to run the regression tests since we don’t routinely test on Windows, it is possible there might be some bugs. - Iain -- Iain Bethune Project Manager, EPCC Email: <a class="moz-txt-link-abbreviated" href="mailto:ibet...@epcc.ed.ac.uk">ibet...@epcc.ed.ac.uk</a> Twitter: @IainBethune @PrimeGrid @CP2Kproject Web: <a class="moz-txt-link-freetext" href="http://www2.epcc.ed.ac.uk/~ibethune">http://www2.epcc.ed.ac.uk/~ibethune</a> Tel/Fax: +44 (0)131 650 5201/6555 Mob: +44 (0)7598317015 Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, EH9 3FD </pre> <blockquote type="cite"> <pre wrap="">On 28 Feb 2016, at 16:26, <a class="moz-txt-link-abbreviated" href="mailto:po...@univ.rzeszow.pl">po...@univ.rzeszow.pl</a> wrote: I am wonder if anyone managed to compile parallel (!) cp2k for MSWindows 64. Unfortunately pretty nice cluster at my university works under windows. I did some compilation of cp2k under cygwin getting serial binary (cp2k.sopt). It works nicely but for jobs like band(neb)-calculations is not able to use multicore processors. I will be very happy if someone can give me some hints. Dariusz -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a class="moz-txt-link-abbreviated" href="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a class="moz-txt-link-freetext" href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>. For more options, visit <a class="moz-txt-link-freetext" href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>. </pre> </blockquote> <pre wrap=""> </pre> </blockquote> <br> <pre class="moz-signature" cols="72">-- Dariusz M. Pogocki, Ph.D. D.Sc. Associate Professor University of Rzeszów. Faculty of Biology and Agriculture. Ćwiklińskiej 1a, 35-601 Rzeszów, Poland email: <a class="moz-txt-link-abbreviated" href="mailto:po...@univ.rzeszow.pl">po...@univ.rzeszow.pl</a>, <a class="moz-txt-link-abbreviated" href="mailto:po...@ichtj.pl">po...@ichtj.pl</a> and Institute of Nuclear Chemistry and Technology Dorodna 16 03-195 Warsaw, Poland phone: +48225041268 mobile phone: +48697594025 <a class="moz-txt-link-abbreviated" href="mailto:email:d.po...@ichtj.waw.pl">email:d...@ichtj.waw.pl</a></pre> </body> </html>