<div dir="ltr">Dear Teo, thank you for your advice. CP2K was actually compiled using intel compilers. I will forward your suggestion to the CINECA staff, and let you know when the problem is hopefully solved. Best Regards, Roberto 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">Dear CP2K users and developers, I am running NEB calculations on Marconi (as well as Fermi) machine at Cineca center and I have a weird behavior: after the second NEB step is completed, i.e. when all the images have to resync to go on for the third step, the simulations stops. On Marconi sometimes the simulation simply goes on, without printing output anymore. The systems I am using for NEB (including the guesses along the path) have all been optimized before NEB, so the geometries used should be ok. On Fermi I have had this error: *** ERROR in open_file (MODULE cp_files) *** ******************************************** *** An error occurred opening the file <PROJ-r-0_localLog_p112.out> with *** *** the unit number 1 (IOSTAT = 37) *** *** Program stopped at line number 439 of MODULE cp_files *** It seems to me that the trouble is in the data access. Can somebody kindly clarify to me how the exchange of information between images is done? (i.e. is the exchange of information using temporary files?) Did anybody step into this kind of behavior before? I am paralleling ask the help also of the CINECA support. Please tell me if more information on the calculation is needed. I thank you very much for your attention and help, Best Regards, Roberto Istituto Italiano di Tecnologia CompuNet/Nanochemistry </div></blockquote></div>