Hi > How can I estimate the actual requirements of memory??
the code prints out a very rough estimate of the dinamical memory used (if it manages to finish a calculation, of course) > which one is the variable or the dimension associated with the size of the > system?? one ? many of them ! look at the number of plane waves (npwx), the maximum number of states (nbndx), the dimensions of the FFT grid (nr1, nr2, nr3, and nr1s, nr2s, nr3s), the number of G-vectors (ngm). In the manual there is a section with some information on memory requirements. > I'd dowloaded the new version, but when I run the ./configure I > get the following message: [...] it's harmless. If you are annoyed by the messages, just create empty directories CPV/ FPMD/ flib/ > I guessed this message was related to the molecular dynamic codes you guessed right > But when I try to run an example file, I get a segmentation fault error.... always ? if you are using the Portland Group compiler (pgf90) verify that you have the latest compiler patches installed (available on their site). Also: try to remove the limits on the stack (with commands "limits stacksize unlimited", or "ulimit -s unlimited", or something like this). Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050509412 Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513 I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
