Dear Sandeep and Elena I tested both methods provided by you. Both works well on my Fedora. Thank you very much. WANG Riping 2012.10.11 <div class="gmail_quote">On 11 October 2012 04:54, Alin M Elena <<a href="mailto:alinm...@gmail.com" target="_blank">alinm...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div style="font-family:'DejaVu Sans';font-size:10pt;font-weight:400;font-style:normal"> Wang, you can set the threads in your case by using OMP_NUM_THREADS variable... by default openmp uses all the threads available... Usually I prefer to set it inline OMP_NUM_THREADS=6 cp2k.ssmp input.file > output.file The other two variables that Sandeep suggested do not apply to your case, as I doubt that the cp2k in red hat repos is linked against intel MKL (second variable), third variable is related to intel implementation of mpi and has nothing to do whatsoever with openmp... regards, Alin<div><div class="h5"> On Thursday 11 Oct 2012 14:03:52 Sandeep Kumar Reddy wrote: Hi, To set the no. of threads, use export OMP_NUM_THREADS=n export MKL_NUM_THREADS=n export I_MPI_PIN=disable where n is the no. of threads. And run with mpirun -np xx cp2k.psmp <a href="http://yy.in" target="_blank">yy.in</a> where xx*n = no. of cores Wishes, Sandeep On Thu, Oct 11, 2012 at 1:59 PM, Riping Wang <<a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a>> wrote: Hi Dominik， I installed with 'yum install cp2k*' on my Fedora system. There are cp2k.sopt and cp2k.ssmp appearing, respectively for single and parallel. They works well, as I run test examples. There is one small problem. As I use intel mechine, It has 12 threads, but in fact only 6 core. The cp2k.ssmp used up all the threads. But this is slow, because to use 6 thread is the fast. So my question is: How to set thread when install with yum? Or is there any other way to set the thread to work? Thank you very much. WANG Riping 2012.10.11 On 10 October 2012 18:20, Dominik 'Rathann' Mierzejewski <<a href="mailto:rat...@gmail.com" target="_blank">rat...@gmail.com</a>> wrote: Hi Riping, On Wednesday, 26 September 2012 at 10:51, Riping Wang wrote: > Dear developers, > > Compiler gfortran + mpich2 + scalapack is convenient to install in linux, > as just with "yum install". > But there is no such kind of selection in installation arch. > There is only two series selection for gfortran: sdbg and sopt at present. > > Any one can give me hints? Since you mentioned "yum install", I assume you're using Fedora, RedHat Enterprise Linux or one of its derivatives. Have you tried the cp2k package available in Fedora? It's also available for RHEL-compatibles from the EPEL repository. You can get the mpich2+scalapack build using yum install cp2k-mpich2 Let me know how it works for you. Regards, Dominik -- Fedora <a href="http://fedoraproject.org/wiki/User:Rathann" target="_blank">http://fedoraproject.org/wiki/User:Rathann</a> RPMFusion <a href="http://rpmfusion.org" target="_blank">http://rpmfusion.org</a> | MPlayer <a href="http://mplayerhq.hu" target="_blank">http://mplayerhq.hu</a> "Faith manages." -- Delenn to Lennier in Babylon 5:"Confessions and Lamentations" -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. -- ****************************************************************************** WANG Riping Ph.D student, Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan Tel: <a href="tel:%2B81-858-43-3739" value="+81858433739" target="_blank">+81-858-43-3739</a>(Office), <a href="tel:%2B81-858-43-1215" value="+81858431215" target="_blank">+81-858-43-1215</a>(Inst) E-mail: <a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a> ****************************************************************************** -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </div></div></div><div class="HOEnZb"><div class="h5"> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </div></div></blockquote></div> -- <div>****************************************************************************** WANG Riping Ph.D student, </div> <div>Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)</div> <div>E-mail: <a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a> ****************************************************************************** </div>