The easiest solution to reduce memory pressure is to reduce the number of k-points run in parallel... You should experiment with other parallelization options. If running 4 kpoints in parallel does not fit in your memory (or is slow), try to run for example just with two but with 2 OpenMP threads per process. Using MPI is another option and also reduces memory required per CPU.
On Fri, 2019-07-26 at 09:37 +0100, Laurence Marks wrote: > If I remember right, the largest piece of memory is the vector file > so this should be a reasonable estimate. > > During the scf convergence you can reduce this by carefully changing > the numbers at the end of case.in1(c). You don't really need to go to > 1.5 Ryd above E_F (and similarly reduce nband for ELPA). For DOS etc > later you increase these and rerun lapw1 etc. > > On Fri, Jul 26, 2019 at 9:27 AM Luc Fruchter <luc.fruch...@u-psud.fr> > wrote: > > Yes, I have shared memory. Swap on disk is disabled, so the system > > must > > manage differently here. > > > > I just wonder now: is there a way to estimate the memory needed for > > the > > lapw2s, without running scf up to these ? Is this the total .vector > > size ? > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=xDusGo0KphXQ04Dl6Wf9xCaKVxoL-U4kVBCyrmtP_J4&s=f2IY4a60LXX2_8DTCObJe-nnPgNcIVqZRBsqpTqrRQU&e= > > SEARCH the MAILING-LIST at: > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=xDusGo0KphXQ04Dl6Wf9xCaKVxoL-U4kVBCyrmtP_J4&s=g-rsFk4xC7uHaddVQZCS2nKpLz-AyX4WWPpytDCUObI&e= > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html