Thank you very much! But when I use 50 procs and 10 procs/replica (in this case numb of replicas = numb of images = 5) I have segmentation fault: ******************************************************************************* ******************************************************************************* ** ** ** ######## ### ## ## ######## Nudged Elastic Band Method ** ** ## ## ## ## ### ## ## ## String Method ** ** ## ## ## ## #### ## ## ## ** ** ######## ## ## ## ## ## ## ## Number of Images : 5 ** ** ## ## ######### ## #### ## ## Number of Replicas: 5 ** ** ## ## ## ## ## ### ## ## Number of Procs/Rep: 10 ** ** ######## ## ## ## ## ######## ** ** T. Laino 2009-2010 ** ******************************************************************************* ******************************************************************************* NEB| Building initial set of coordinates. START NEB| Building initial set of coordinates. END NEB| Computing Energies and Forces [node-35-05:00410] *** Process received signal *** [node-35-05:00410] Signal: Segmentation fault (11) [node-35-05:00410] Signal code: (128) The output is attached in the letter. Could you please tell me what's wrong? Best regards, Nikita <div class="gmail_quote"> 2011/9/16 Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Ok : then this explains why you have 30 replicas. The goal is to tune number of procs/replica and total number of mpi procs, in order to have a number of replicas = (or smaller, NEVER larger!!!) to the number of images. Teo <div><div></div><div class="h5"> On Sep 16, 2011, at 11:57 AM, Nikita wrote: > Thanks for your reply! > I used 120 procs. > Best regards, > Nikita > > On Sep 16, 10:06 am, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote: >> I'm forwarding this message to the list, I do not reply to single instances in private mode, because at least the time I spent to write this message will be useful not only to you but possibly to other people. >> >> Let's go back and see your output: >> >>> I sent the output on your email (there's no option to attach files in google groups) >>> ******************************************************************************* >>> ******************************************************************************* >>> ** ** >>> ** ######## ### ## ## ######## Nudged Elastic Band Method ** >>> ** ## ## ## ## ### ## ## ## String Method ** >>> ** ## ## ## ## #### ## ## ## ** >>> ** ######## ## ## ## ## ## ## ## Number of Images : 5 ** >> >> That's correct.. you specified 5 images in your input and this is what you get in your output. >> >>> ** ## ## ######### ## #### ## ## Number of Replicas: 30 ** >> >> This depends on the number of your processors: the number of replicas is (tot numb procs) / (number of procs/rep) . >> >>> ** ## ## ## ## ## ### ## ## Number of Procs/Rep: 4 ** >> >> This should be self-explicative... >> >>> ** ######## ## ## ## ## ######## ** >>> ** T. Laino 2009-2010 ** >>> ******************************************************************************* >>> ******************************************************************************* >> >>>> (the number of processors used in calculation was 120). >>>> And the second question is how to set coordinates of images correctly? >>>> I mean if I have 5 images with xyz files 1.xyz, 2.xyz, 3.xyz, 4.xyz, >>>> 5.xyz: where the first and the last xyz correspond to optimized >>>> initial and final configurations, consequently, and 2,3,4 correspond >>>> to some intermidiate configurations, what should I write in &coord >>>> section and in &replica? >>> please refer to the regtest: you can find this information in them.. >>> I looked at this example and that's not clear what to write in coord section and replica section. In this input in coord section I wrote the initial configuration (the file start.xyz), and in replica section I wrote coordinates of all configurations (initial, final and intermediate). Am I right? >> >> yes. >> >> p.s.: output files can be attached to the google list, exactly as attachments, sending an email to cp2k .AT. <a href="http://googlegroups.com" target="_blank">googlegroups.com</a> and putting an attachment. >> >> >> >> >> >> >> >> >> >>> Best regards, >>> Nikita >>> <cp2k.popt.out-47248> > > -- > 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">cp...@googlegroups.com</a>. > To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">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">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">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>