Hi Paolo, Thank you for the information in particular for the item in the manual. I missed this one.
These tips are interesting as a poor choice in the input parameters may result in an unnecessarily large arrays. I wonder how to choose the cutoffs. By default, I used some parameters I found in the examples provided with QE but they may not be suitable for my system. Thanks again for your help. Regards, Pierre ________________________________________ From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Paolo Giannozzi [[email protected]] Sent: Monday, July 07, 2014 5:58 PM To: PWSCF Forum Subject: Re: [Pw_forum] pw.x memory usage On Mon, 2014-07-07 at 15:27 +0100, Pierre-Andr? Cazade wrote: > This requires 97GB of RAM [...] it is normal that QE requires > such a vast amount of memory a 268-atom cell with some empty layers is not small. Consider that the latest QE version stores by default all wavefunctions in memory, since I/O is usually a more serious bottleneck than RAM. If you start the code with "K_POINTS gamma", it should at least start and print out some info on largest arrays. A few memory-saving tips are in the user guide, item 5.0.0.10 P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
