<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Then, try to switch to gfortran.<div class="">Best,</div><div class="">Teo</div><div class=""><br class=""><div class=""><div class=""><div><blockquote type="cite" class=""><div class="">On 26 Jul 2016, at 15:02, Roberto Gaspari <<a href="mailto:roby.g...@gmail.com" class="">roby.g...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear Teo,<br class=""><br class="">thank you for your advice. CP2K was actually compiled<br class=""> using intel compilers.<br class="">I will forward your suggestion to the CINECA staff,<br class="">and let you know when the problem is hopefully solved.<br class=""><br class="">Best Regards,<br class=""><br class="">Roberto<br class=""><br class="">On Monday, July 25, 2016 at 5:48:44 PM UTC+2, Roberto Gaspari wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr" class="">Dear CP2K users and developers,<br class=""><br class="">I am running NEB calculations on Marconi (as well as Fermi) machine at Cineca center<br class="">and I have a weird behavior:<br class="">after the second NEB step is completed, i.e. when all the images have to resync <br class="">to go on for the third step, the simulations stops. On Marconi sometimes the <br class="">simulation simply goes on, without printing output anymore.<br class="">The systems I am using for NEB (including the guesses along the path)<br class=""> have all been optimized before NEB, so the geometries used should be ok.<br class=""><br class="">On Fermi I have had this error:<br class=""><br class="">*** ERROR in open_file (MODULE cp_files) ***
<br class=""> *****************************<wbr class="">***************
<br class=""> <br class=""> *** An error occurred opening the file <PROJ-r-0_localLog_p112.out> with ***
<br class=""> *** the unit number 1 (IOSTAT = 37) <wbr class=""> ***
<br class=""> <br class=""> *** Program stopped at line number 439 of MODULE cp_files ***
<br class=""> <br class=""><br class="">It seems to me that the trouble is in the data access.<br class="">Can somebody kindly clarify to me how the exchange of information<br class="">between images is done? (i.e. is the exchange of information using temporary files?)<br class="">Did anybody step into this kind of behavior before?<br class="">I am paralleling ask the help also of the CINECA support.<br class="">Please tell me if more information on the calculation is needed.<br class=""><br class="">I thank you very much for your attention and help,<br class=""><br class="">Best Regards,<br class="">Roberto <br class=""><br class="">Istituto Italiano di Tecnologia<br class="">CompuNet/Nanochemistry<br class=""></div></blockquote></div><div class=""><br class="webkit-block-placeholder"></div>
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